Molecule SMILES: CCCC1CCC1C=O
Rotational constants A, B, C (GHz): 2.37871, 0.92592, 0.71895
Dipole moment mu (Debye): 2.9725
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1651.2424
Zero-point vibrational energy (Hartree): 0.204486
Internal energy at 0 K (Hartree): -388.297169
Internal energy at 298.15 K (Hartree): -388.286995
Enthalpy at 298.15 K (Hartree): -388.286051
Free energy at 298.15 K (Hartree): -388.333404
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -2167.7875713281
Atomization energy at 298.15 K (kcal/mol): -2181.8450279461
Atomization enthalpy at 298.15 K (kcal/mol): -2194.885919984
Atomization free energy at 298.15 K (kcal/mol): -2014.528538222