Molecule SMILES: CN1CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.37117, 2.16993, 1.4928
Dipole moment mu (Debye): 3.7031
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 863.1143
Zero-point vibrational energy (Hartree): 0.144112
Internal energy at 0 K (Hartree): -363.898236
Internal energy at 298.15 K (Hartree): -363.890988
Enthalpy at 298.15 K (Hartree): -363.890043
Free energy at 298.15 K (Hartree): -363.929631
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1673.382642863
Atomization energy at 298.15 K (kcal/mol): -1683.943619333
Atomization enthalpy at 298.15 K (kcal/mol): -1693.426535341
Atomization free energy at 298.15 K (kcal/mol): -1559.332882113