Molecule SMILES: CC1C(=O)C2(O)CC12C
Rotational constants A, B, C (GHz): 1.95976, 1.79454, 1.16275
Dipole moment mu (Debye): 3.2127
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1127.413
Zero-point vibrational energy (Hartree): 0.156532
Internal energy at 0 K (Hartree): -423.022371
Internal energy at 298.15 K (Hartree): -423.012812
Enthalpy at 298.15 K (Hartree): -423.011868
Free energy at 298.15 K (Hartree): -423.05627
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -1859.3587402111
Atomization energy at 298.15 K (kcal/mol): -1870.247276379
Atomization enthalpy at 298.15 K (kcal/mol): -1880.916184397
Atomization free energy at 298.15 K (kcal/mol): -1731.119745953