Molecule SMILES: CC1N2CC1(C2)C(N)=O
Rotational constants A, B, C (GHz): 2.56941, 1.42842, 1.15888
Dipole moment mu (Debye): 3.1581
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1130.0737
Zero-point vibrational energy (Hartree): 0.159344
Internal energy at 0 K (Hartree): -419.161128
Internal energy at 298.15 K (Hartree): -419.151982
Enthalpy at 298.15 K (Hartree): -419.151038
Free energy at 298.15 K (Hartree): -419.19646
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -1785.5548966851
Atomization energy at 298.15 K (kcal/mol): -1796.701966561
Atomization enthalpy at 298.15 K (kcal/mol): -1807.370874579
Atomization free energy at 298.15 K (kcal/mol): -1657.8549326581