Molecule SMILES: OC1(C=O)C2CC1CC2
Rotational constants A, B, C (GHz): 2.87823, 1.52844, 1.27344
Dipole moment mu (Debye): 2.4885
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1041.5004
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -423.022405
Internal energy at 298.15 K (Hartree): -423.014813
Enthalpy at 298.15 K (Hartree): -423.013868
Free energy at 298.15 K (Hartree): -423.054227
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1859.380075517
Atomization energy at 298.15 K (kcal/mol): -1871.502921888
Atomization enthalpy at 298.15 K (kcal/mol): -1882.171202397
Atomization free energy at 298.15 K (kcal/mol): -1729.837745066