Molecule SMILES: CN1CC1C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.26314, 1.47039, 1.21173
Dipole moment mu (Debye): 2.1209
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1123.2741
Zero-point vibrational energy (Hartree): 0.158239
Internal energy at 0 K (Hartree): -419.147267
Internal energy at 298.15 K (Hartree): -419.138249
Enthalpy at 298.15 K (Hartree): -419.137304
Free energy at 298.15 K (Hartree): -419.181135
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1776.856994436
Atomization energy at 298.15 K (kcal/mol): -1788.084385464
Atomization enthalpy at 298.15 K (kcal/mol): -1798.752665973
Atomization free energy at 298.15 K (kcal/mol): -1648.238357233