Molecule SMILES: O=COC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 5.38062, 0.89172, 0.83762
Dipole moment mu (Debye): 2.5518
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1311.8416
Zero-point vibrational energy (Hartree): 0.110652
Internal energy at 0 K (Hartree): -457.765627
Internal energy at 298.15 K (Hartree): -457.75762
Enthalpy at 298.15 K (Hartree): -457.756676
Free energy at 298.15 K (Hartree): -457.798954
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1562.2589565801
Atomization energy at 298.15 K (kcal/mol): -1570.566548231
Atomization enthalpy at 298.15 K (kcal/mol): -1578.8634722291
Atomization free energy at 298.15 K (kcal/mol): -1460.1469270461