Molecule SMILES: O=CC1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.10555, 1.66982, 1.06826
Dipole moment mu (Debye): 2.535
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1126.423
Zero-point vibrational energy (Hartree): 0.133414
Internal energy at 0 K (Hartree): -421.824599
Internal energy at 298.15 K (Hartree): -421.816046
Enthalpy at 298.15 K (Hartree): -421.815102
Free energy at 298.15 K (Hartree): -421.859111
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1735.597650177
Atomization energy at 298.15 K (kcal/mol): -1745.340354911
Atomization enthalpy at 298.15 K (kcal/mol): -1754.823270919
Atomization free energy at 298.15 K (kcal/mol): -1621.114280708