Molecule SMILES: OC1CC11C2CC1C2=O
Rotational constants A, B, C (GHz): 3.53511, 1.2524, 1.11295
Dipole moment mu (Debye): 1.6631
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1103.8062
Zero-point vibrational energy (Hartree): 0.134816
Internal energy at 0 K (Hartree): -421.757766
Internal energy at 298.15 K (Hartree): -421.749739
Enthalpy at 298.15 K (Hartree): -421.748795
Free energy at 298.15 K (Hartree): -421.790368
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1693.6593411801
Atomization energy at 298.15 K (kcal/mol): -1703.732115648
Atomization enthalpy at 298.15 K (kcal/mol): -1713.215031656
Atomization free energy at 298.15 K (kcal/mol): -1577.977429521