Molecule SMILES: CC1CC2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.4357, 1.41536, 1.21459
Dipole moment mu (Debye): 3.4982
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1118.9862
Zero-point vibrational energy (Hartree): 0.157346
Internal energy at 0 K (Hartree): -423.020935
Internal energy at 298.15 K (Hartree): -423.012109
Enthalpy at 298.15 K (Hartree): -423.011165
Free energy at 298.15 K (Hartree): -423.054387
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1858.4576372871
Atomization energy at 298.15 K (kcal/mol): -1869.8061375521
Atomization enthalpy at 298.15 K (kcal/mol): -1880.47504557
Atomization free energy at 298.15 K (kcal/mol): -1729.9381465061