Molecule SMILES: CC12OC1(C=O)C1CC21
Rotational constants A, B, C (GHz): 2.64538, 1.62617, 1.31259
Dipole moment mu (Debye): 3.9079
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1013.8801
Zero-point vibrational energy (Hartree): 0.133975
Internal energy at 0 K (Hartree): -421.783149
Internal energy at 298.15 K (Hartree): -421.775069
Enthalpy at 298.15 K (Hartree): -421.774125
Free energy at 298.15 K (Hartree): -421.815665
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1709.587402127
Atomization energy at 298.15 K (kcal/mol): -1719.6269186181
Atomization enthalpy at 298.15 K (kcal/mol): -1729.109834626
Atomization free energy at 298.15 K (kcal/mol): -1593.851524694