Molecule SMILES: OC12CC1C1C(C=O)C21
Rotational constants A, B, C (GHz): 3.14163, 1.23266, 1.16485
Dipole moment mu (Debye): 3.8893
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1105.2699
Zero-point vibrational energy (Hartree): 0.134011
Internal energy at 0 K (Hartree): -421.743001
Internal energy at 298.15 K (Hartree): -421.734989
Enthalpy at 298.15 K (Hartree): -421.734045
Free energy at 298.15 K (Hartree): -421.776046
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1684.3941707951
Atomization energy at 298.15 K (kcal/mol): -1694.4763578981
Atomization enthalpy at 298.15 K (kcal/mol): -1703.959273906
Atomization free energy at 298.15 K (kcal/mol): -1568.990245623