Molecule SMILES: ON=C1CNCC2NC12
Rotational constants A, B, C (GHz): 3.02026, 1.33747, 1.02706
Dipole moment mu (Debye): 2.2024
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1156.7088
Zero-point vibrational energy (Hartree): 0.150442
Internal energy at 0 K (Hartree): -435.194945
Internal energy at 298.15 K (Hartree): -435.18707
Enthalpy at 298.15 K (Hartree): -435.186126
Free energy at 298.15 K (Hartree): -435.227379
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1658.171197194
Atomization energy at 298.15 K (kcal/mol): -1669.2266507561
Atomization enthalpy at 298.15 K (kcal/mol): -1679.302562769
Atomization free energy at 298.15 K (kcal/mol): -1535.030086052