Molecule SMILES: CC1OC1C1CC2NC12
Rotational constants A, B, C (GHz): 3.87557, 1.03442, 0.91364
Dipole moment mu (Debye): 2.2893
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1326.832
Zero-point vibrational energy (Hartree): 0.171025
Internal energy at 0 K (Hartree): -403.080613
Internal energy at 298.15 K (Hartree): -403.072119
Enthalpy at 298.15 K (Hartree): -403.071175
Free energy at 298.15 K (Hartree): -403.11432
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1883.6351808941
Atomization energy at 298.15 K (kcal/mol): -1896.080566891
Atomization enthalpy at 298.15 K (kcal/mol): -1907.342470914
Atomization free energy at 298.15 K (kcal/mol): -1748.5381407751