Molecule SMILES: CC(O)C1(CC#C)CC1
Rotational constants A, B, C (GHz): 2.1586, 1.28088, 1.02977
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1277.6399
Zero-point vibrational energy (Hartree): 0.179606
Internal energy at 0 K (Hartree): -387.044043
Internal energy at 298.15 K (Hartree): -387.033828
Enthalpy at 298.15 K (Hartree): -387.032884
Free energy at 298.15 K (Hartree): -387.079131
Heat capacity at 298.15 K (cal/mol K): 38.58
Atomization energy at 0 K (kcal/mol): -2009.291348108
Atomization energy at 298.15 K (kcal/mol): -2021.5459713691
Atomization enthalpy at 298.15 K (kcal/mol): -2033.400871397
Atomization free energy at 298.15 K (kcal/mol): -1868.683523951