Molecule SMILES: O=CC1CC(C1)C#C
Rotational constants A, B, C (GHz): 8.32342, 0.96763, 0.93202
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1203.3522
Zero-point vibrational energy (Hartree): 0.128702
Internal energy at 0 K (Hartree): -346.567019
Internal energy at 298.15 K (Hartree): -346.558907
Enthalpy at 298.15 K (Hartree): -346.557963
Free energy at 298.15 K (Hartree): -346.600109
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1614.4877856681
Atomization energy at 298.15 K (kcal/mol): -1623.618669127
Atomization enthalpy at 298.15 K (kcal/mol): -1632.5092166389
Atomization free energy at 298.15 K (kcal/mol): -1508.495240478