Molecule SMILES: CC1CC1COCC#C
Rotational constants A, B, C (GHz): 5.32886, 0.60352, 0.57135
Dipole moment mu (Debye): 1.3463
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1965.8708
Zero-point vibrational energy (Hartree): 0.179472
Internal energy at 0 K (Hartree): -387.027596
Internal energy at 298.15 K (Hartree): -387.017169
Enthalpy at 298.15 K (Hartree): -387.016225
Free energy at 298.15 K (Hartree): -387.064254
Heat capacity at 298.15 K (cal/mol K): 37.204
Atomization energy at 0 K (kcal/mol): -1998.9707075851
Atomization energy at 298.15 K (kcal/mol): -2011.0922989381
Atomization enthalpy at 298.15 K (kcal/mol): -2022.947198966
Atomization free energy at 298.15 K (kcal/mol): -1859.3480725581