Molecule SMILES: CCCC1C(C)C1C=O
Rotational constants A, B, C (GHz): 1.91198, 1.03694, 0.79051
Dipole moment mu (Debye): 3.4128
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1585.2665
Zero-point vibrational energy (Hartree): 0.203773
Internal energy at 0 K (Hartree): -388.298857
Internal energy at 298.15 K (Hartree): -388.288219
Enthalpy at 298.15 K (Hartree): -388.287275
Free energy at 298.15 K (Hartree): -388.335211
Heat capacity at 298.15 K (cal/mol K): 38.285
Atomization energy at 0 K (kcal/mol): -2168.8468065201
Atomization energy at 298.15 K (kcal/mol): -2182.6130989621
Atomization enthalpy at 298.15 K (kcal/mol): -2195.653991
Atomization free energy at 298.15 K (kcal/mol): -2015.6624469851