Molecule SMILES: OC(CC1CCC1)C=O
Rotational constants A, B, C (GHz): 4.53816, 0.76375, 0.69218
Dipole moment mu (Debye): 2.1376
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1637.5713
Zero-point vibrational energy (Hartree): 0.181242
Internal energy at 0 K (Hartree): -424.225706
Internal energy at 298.15 K (Hartree): -424.216224
Enthalpy at 298.15 K (Hartree): -424.21528
Free energy at 298.15 K (Hartree): -424.260899
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1986.6106628121
Atomization energy at 298.15 K (kcal/mol): -1999.324622661
Atomization enthalpy at 298.15 K (kcal/mol): -2011.179522689
Atomization free energy at 298.15 K (kcal/mol): -1845.8127034281