Molecule SMILES: CC1=CCCC1(C)C=O
Rotational constants A, B, C (GHz): 2.1268, 1.51544, 1.23536
Dipole moment mu (Debye): 2.5486
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1155.0838
Zero-point vibrational energy (Hartree): 0.181005
Internal energy at 0 K (Hartree): -387.12743
Internal energy at 298.15 K (Hartree): -387.117789
Enthalpy at 298.15 K (Hartree): -387.116844
Free energy at 298.15 K (Hartree): -387.161997
Heat capacity at 298.15 K (cal/mol K): 35.668
Atomization energy at 0 K (kcal/mol): -2061.6174410911
Atomization energy at 298.15 K (kcal/mol): -2074.2322545181
Atomization enthalpy at 298.15 K (kcal/mol): -2086.086527037
Atomization free energy at 298.15 K (kcal/mol): -1920.6826847451