Molecule SMILES: OC1CC1C1CC2NC12
Rotational constants A, B, C (GHz): 3.74391, 1.06097, 0.92722
Dipole moment mu (Debye): 1.5681
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1297.807
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -403.07617
Internal energy at 298.15 K (Hartree): -403.067815
Enthalpy at 298.15 K (Hartree): -403.066871
Free energy at 298.15 K (Hartree): -403.109576
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1880.8471584071
Atomization energy at 298.15 K (kcal/mol): -1893.379768155
Atomization enthalpy at 298.15 K (kcal/mol): -1904.641672178
Atomization free energy at 298.15 K (kcal/mol): -1745.561238079