Molecule SMILES: CCN1CC1C(C)=NO
Rotational constants A, B, C (GHz): 2.65059, 0.96349, 0.90235
Dipole moment mu (Debye): 0.9671
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1447.6238
Zero-point vibrational energy (Hartree): 0.179956
Internal energy at 0 K (Hartree): -420.339967
Internal energy at 298.15 K (Hartree): -420.329522
Enthalpy at 298.15 K (Hartree): -420.328577
Free energy at 298.15 K (Hartree): -420.376379
Heat capacity at 298.15 K (cal/mol K): 37.466
Atomization energy at 0 K (kcal/mol): -1897.4353588221
Atomization energy at 298.15 K (kcal/mol): -1909.5443999951
Atomization enthalpy at 298.15 K (kcal/mol): -1921.398672514
Atomization free energy at 298.15 K (kcal/mol): -1757.042142743