Molecule SMILES: C#CC#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 6.20879, 0.7111, 0.71108
Dipole moment mu (Debye): 1.1758
Isotropic polarizability alpha (Bohr^3): 100.02
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1608.7174
Zero-point vibrational energy (Hartree): 0.135569
Internal energy at 0 K (Hartree): -347.454535
Internal energy at 298.15 K (Hartree): -347.446446
Enthalpy at 298.15 K (Hartree): -347.445502
Free energy at 298.15 K (Hartree): -347.487475
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1776.7308651271
Atomization energy at 298.15 K (kcal/mol): -1786.7659890551
Atomization enthalpy at 298.15 K (kcal/mol): -1796.248905063
Atomization free energy at 298.15 K (kcal/mol): -1661.7730988541