Molecule SMILES: O=CC12CC3=NCC1N23
Rotational constants A, B, C (GHz): 4.33545, 1.39308, 1.20086
Dipole moment mu (Debye): 2.1859
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 993.6232
Zero-point vibrational energy (Hartree): 0.112506
Internal energy at 0 K (Hartree): -416.710365
Internal energy at 298.15 K (Hartree): -416.703429
Enthalpy at 298.15 K (Hartree): -416.702485
Free energy at 298.15 K (Hartree): -416.741766
Heat capacity at 298.15 K (cal/mol K): 26.707
Atomization energy at 0 K (kcal/mol): -1503.3822971461
Atomization energy at 298.15 K (kcal/mol): -1512.361950936
Atomization enthalpy at 298.15 K (kcal/mol): -1520.658874934
Atomization free energy at 298.15 K (kcal/mol): -1399.9575187841