Molecule SMILES: O=CNC1CCC2NC12
Rotational constants A, B, C (GHz): 3.79925, 1.02736, 0.92635
Dipole moment mu (Debye): 3.6832
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1292.2944
Zero-point vibrational energy (Hartree): 0.162087
Internal energy at 0 K (Hartree): -419.223661
Internal energy at 298.15 K (Hartree): -419.215517
Enthalpy at 298.15 K (Hartree): -419.214573
Free energy at 298.15 K (Hartree): -419.257417
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1824.794916982
Atomization energy at 298.15 K (kcal/mol): -1836.570750876
Atomization enthalpy at 298.15 K (kcal/mol): -1847.239658894
Atomization free energy at 298.15 K (kcal/mol): -1696.105998771