Molecule SMILES: O=CC1CC1CC#C
Rotational constants A, B, C (GHz): 5.8158, 0.96583, 0.87935
Dipole moment mu (Debye): 2.7142
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1260.9125
Zero-point vibrational energy (Hartree): 0.128238
Internal energy at 0 K (Hartree): -346.566073
Internal energy at 298.15 K (Hartree): -346.557702
Enthalpy at 298.15 K (Hartree): -346.556758
Free energy at 298.15 K (Hartree): -346.5995
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1613.8941621541
Atomization energy at 298.15 K (kcal/mol): -1622.8625207821
Atomization enthalpy at 298.15 K (kcal/mol): -1631.753068294
Atomization free energy at 298.15 K (kcal/mol): -1508.113087497