Molecule SMILES: O=C1CC=C2NC=NC12
Rotational constants A, B, C (GHz): 3.12745, 1.71536, 1.17053
Dipole moment mu (Debye): 4.7883
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 986.9609
Zero-point vibrational energy (Hartree): 0.1149
Internal energy at 0 K (Hartree): -416.833806
Internal energy at 298.15 K (Hartree): -416.827017
Enthalpy at 298.15 K (Hartree): -416.826073
Free energy at 298.15 K (Hartree): -416.865079
Heat capacity at 298.15 K (cal/mol K): 26.603
Atomization energy at 0 K (kcal/mol): -1580.842635615
Atomization energy at 298.15 K (kcal/mol): -1589.9145332281
Atomization enthalpy at 298.15 K (kcal/mol): -1598.211457226
Atomization free energy at 298.15 K (kcal/mol): -1477.337536101