Molecule SMILES: CC1C2C(=O)CC12CO
Rotational constants A, B, C (GHz): 2.20302, 1.44434, 1.03887
Dipole moment mu (Debye): 4.7509
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1203.2982
Zero-point vibrational energy (Hartree): 0.157679
Internal energy at 0 K (Hartree): -423.014874
Internal energy at 298.15 K (Hartree): -423.005719
Enthalpy at 298.15 K (Hartree): -423.004775
Free energy at 298.15 K (Hartree): -423.048798
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -1854.6543052381
Atomization energy at 298.15 K (kcal/mol): -1865.796355042
Atomization enthalpy at 298.15 K (kcal/mol): -1876.46526306
Atomization free energy at 298.15 K (kcal/mol): -1726.430998705