Molecule SMILES: COC1CCC1=O
Rotational constants A, B, C (GHz): 4.30035, 2.30349, 1.60696
Dipole moment mu (Debye): 2.1314
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 771.7741
Zero-point vibrational energy (Hartree): 0.123559
Internal energy at 0 K (Hartree): -345.646864
Internal energy at 298.15 K (Hartree): -345.639549
Enthalpy at 298.15 K (Hartree): -345.638604
Free energy at 298.15 K (Hartree): -345.678501
Heat capacity at 298.15 K (cal/mol K): 25.703
Atomization energy at 0 K (kcal/mol): -1431.763439958
Atomization energy at 298.15 K (kcal/mol): -1440.504640328
Atomization enthalpy at 298.15 K (kcal/mol): -1448.802191835
Atomization free energy at 298.15 K (kcal/mol): -1333.730218924