Molecule SMILES: C1NC1C12NC1CC=C2
Rotational constants A, B, C (GHz): 4.09828, 1.23636, 1.0892
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1149.6335
Zero-point vibrational energy (Hartree): 0.161912
Internal energy at 0 K (Hartree): -382.023868
Internal energy at 298.15 K (Hartree): -382.016339
Enthalpy at 298.15 K (Hartree): -382.015395
Free energy at 298.15 K (Hartree): -382.055909
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1836.098864108
Atomization energy at 298.15 K (kcal/mol): -1848.261243546
Atomization enthalpy at 298.15 K (kcal/mol): -1858.930151564
Atomization free energy at 298.15 K (kcal/mol): -1706.589791634