Molecule SMILES: CCC1CC1C=O
Rotational constants A, B, C (GHz): 5.72286, 1.4077, 1.23432
Dipole moment mu (Debye): 3.3371
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 984.3703
Zero-point vibrational energy (Hartree): 0.147271
Internal energy at 0 K (Hartree): -309.722879
Internal energy at 298.15 K (Hartree): -309.715089
Enthalpy at 298.15 K (Hartree): -309.714145
Free energy at 298.15 K (Hartree): -309.755098
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1615.796769442
Atomization energy at 298.15 K (kcal/mol): -1626.017636034
Atomization enthalpy at 298.15 K (kcal/mol): -1635.50180706
Atomization free energy at 298.15 K (kcal/mol): -1505.013820546