Molecule SMILES: OC12CC1C1CC(=O)C21
Rotational constants A, B, C (GHz): 2.90382, 1.52082, 1.27187
Dipole moment mu (Debye): 1.8966
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1015.9734
Zero-point vibrational energy (Hartree): 0.135089
Internal energy at 0 K (Hartree): -421.783004
Internal energy at 298.15 K (Hartree): -421.775429
Enthalpy at 298.15 K (Hartree): -421.774485
Free energy at 298.15 K (Hartree): -421.814866
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1709.4964133221
Atomization energy at 298.15 K (kcal/mol): -1719.8528218581
Atomization enthalpy at 298.15 K (kcal/mol): -1729.335737866
Atomization free energy at 298.15 K (kcal/mol): -1593.350145003