Molecule SMILES: ON=C1CC2NC12
Rotational constants A, B, C (GHz): 7.63332, 1.89883, 1.67376
Dipole moment mu (Debye): 2.0903
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 722.119
Zero-point vibrational energy (Hartree): 0.101982
Internal energy at 0 K (Hartree): -340.536374
Internal energy at 298.15 K (Hartree): -340.530232
Enthalpy at 298.15 K (Hartree): -340.529288
Free energy at 298.15 K (Hartree): -340.56622
Heat capacity at 298.15 K (cal/mol K): 23.232
Atomization energy at 0 K (kcal/mol): -1201.897480623
Atomization energy at 298.15 K (kcal/mol): -1209.5970160531
Atomization enthalpy at 298.15 K (kcal/mol): -1216.709203059
Atomization free energy at 298.15 K (kcal/mol): -1115.751162576