Molecule SMILES: C1CC2(C1=O)CC2
Rotational constants A, B, C (GHz): 4.03508, 2.74489, 1.9193
Dipole moment mu (Debye): 2.8435
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 693.9339
Zero-point vibrational energy (Hartree): 0.12479
Internal energy at 0 K (Hartree): -308.517192
Internal energy at 298.15 K (Hartree): -308.510593
Enthalpy at 298.15 K (Hartree): -308.509649
Free energy at 298.15 K (Hartree): -308.547837
Heat capacity at 298.15 K (cal/mol K): 24.532
Atomization energy at 0 K (kcal/mol): -1487.068945673
Atomization energy at 298.15 K (kcal/mol): -1496.260069996
Atomization enthalpy at 298.15 K (kcal/mol): -1504.558249012
Atomization free energy at 298.15 K (kcal/mol): -1388.669259383