Molecule SMILES: CC#CCc1cc[nH]c1
Rotational constants A, B, C (GHz): 4.79734, 0.77627, 0.67369
Dipole moment mu (Debye): 1.7877
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1650.9235
Zero-point vibrational energy (Hartree): 0.147858
Internal energy at 0 K (Hartree): -364.826841
Internal energy at 298.15 K (Hartree): -364.817515
Enthalpy at 298.15 K (Hartree): -364.816571
Free energy at 298.15 K (Hartree): -364.86326
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1861.4094396231
Atomization energy at 298.15 K (kcal/mol): -1871.5562601531
Atomization enthalpy at 298.15 K (kcal/mol): -1881.632172166
Atomization free energy at 298.15 K (kcal/mol): -1741.6411893561