Molecule SMILES: CCCC1(C)CC1C=O
Rotational constants A, B, C (GHz): 2.41527, 0.88669, 0.74331
Dipole moment mu (Debye): 3.4805
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1642.2982
Zero-point vibrational energy (Hartree): 0.203331
Internal energy at 0 K (Hartree): -388.302279
Internal energy at 298.15 K (Hartree): -388.291685
Enthalpy at 298.15 K (Hartree): -388.290741
Free energy at 298.15 K (Hartree): -388.338319
Heat capacity at 298.15 K (cal/mol K): 38.613
Atomization energy at 0 K (kcal/mol): -2170.9941423181
Atomization energy at 298.15 K (kcal/mol): -2184.7880451561
Atomization enthalpy at 298.15 K (kcal/mol): -2197.828937194
Atomization free energy at 298.15 K (kcal/mol): -2017.6127449571