Molecule SMILES: CC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 3.11016, 1.88721, 1.46401
Dipole moment mu (Debye): 0.6527
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 927.2864
Zero-point vibrational energy (Hartree): 0.153663
Internal energy at 0 K (Hartree): -310.590295
Internal energy at 298.15 K (Hartree): -310.582744
Enthalpy at 298.15 K (Hartree): -310.5818
Free energy at 298.15 K (Hartree): -310.621749
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1765.4269180011
Atomization energy at 298.15 K (kcal/mol): -1776.687567006
Atomization enthalpy at 298.15 K (kcal/mol): -1786.764106528
Atomization free energy at 298.15 K (kcal/mol): -1645.2928299871