Molecule SMILES: CN1CCC1C(C)=O
Rotational constants A, B, C (GHz): 3.12878, 1.71144, 1.19925
Dipole moment mu (Debye): 2.7354
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1035.305
Zero-point vibrational energy (Hartree): 0.163701
Internal energy at 0 K (Hartree): -365.05803
Internal energy at 298.15 K (Hartree): -365.049183
Enthalpy at 298.15 K (Hartree): -365.048239
Free energy at 298.15 K (Hartree): -365.092229
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1773.312196095
Atomization energy at 298.15 K (kcal/mol): -1784.6468911621
Atomization enthalpy at 298.15 K (kcal/mol): -1795.316426689
Atomization free energy at 298.15 K (kcal/mol): -1647.651008809