Molecule SMILES: CC#CC1CC1CC=O
Rotational constants A, B, C (GHz): 2.73553, 0.76368, 0.63492
Dipole moment mu (Debye): 2.8824
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1762.2365
Zero-point vibrational energy (Hartree): 0.156325
Internal energy at 0 K (Hartree): -385.8659
Internal energy at 298.15 K (Hartree): -385.855616
Enthalpy at 298.15 K (Hartree): -385.854672
Free energy at 298.15 K (Hartree): -385.903539
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1897.8476322351
Atomization energy at 298.15 K (kcal/mol): -1908.2818518871
Atomization enthalpy at 298.15 K (kcal/mol): -1918.950759905
Atomization free energy at 298.15 K (kcal/mol): -1772.2115453091