Molecule SMILES: OC1CCC1C=O
Rotational constants A, B, C (GHz): 3.95433, 2.29339, 1.65418
Dipole moment mu (Debye): 4.2177
Isotropic polarizability alpha (Bohr^3): 57.65
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 754.7821
Zero-point vibrational energy (Hartree): 0.124014
Internal energy at 0 K (Hartree): -345.645245
Internal energy at 298.15 K (Hartree): -345.637978
Enthalpy at 298.15 K (Hartree): -345.637034
Free energy at 298.15 K (Hartree): -345.676871
Heat capacity at 298.15 K (cal/mol K): 25.84
Atomization energy at 0 K (kcal/mol): -1430.747502887
Atomization energy at 298.15 K (kcal/mol): -1439.518823689
Atomization enthalpy at 298.15 K (kcal/mol): -1447.817002705
Atomization free energy at 298.15 K (kcal/mol): -1332.7073792541