Molecule SMILES: CC1CC1CNC(N)=O
Rotational constants A, B, C (GHz): 4.17831, 0.6917, 0.62581
Dipole moment mu (Debye): 3.5505
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1808.7297
Zero-point vibrational energy (Hartree): 0.182497
Internal energy at 0 K (Hartree): -420.438664
Internal energy at 298.15 K (Hartree): -420.428396
Enthalpy at 298.15 K (Hartree): -420.427452
Free energy at 298.15 K (Hartree): -420.475671
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -1959.3686145951
Atomization energy at 298.15 K (kcal/mol): -1971.5887248611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.4436248891
Atomization free energy at 298.15 K (kcal/mol): -1819.348766371