Molecule SMILES: O=CC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.24969, 1.55862, 1.31823
Dipole moment mu (Debye): 3.2371
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 903.7291
Zero-point vibrational energy (Hartree): 0.106066
Internal energy at 0 K (Hartree): -382.542272
Internal energy at 298.15 K (Hartree): -382.535288
Enthalpy at 298.15 K (Hartree): -382.534344
Free energy at 298.15 K (Hartree): -382.573721
Heat capacity at 298.15 K (cal/mol K): 25.824
Atomization energy at 0 K (kcal/mol): -1462.6255875961
Atomization energy at 298.15 K (kcal/mol): -1470.6865682101
Atomization enthalpy at 298.15 K (kcal/mol): -1478.391123712
Atomization free energy at 298.15 K (kcal/mol): -1368.718238237