Molecule SMILES: O=CC12C3NC1C1C3N21
Rotational constants A, B, C (GHz): 3.42461, 1.69157, 1.47356
Dipole moment mu (Debye): 3.5375
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 889.9914
Zero-point vibrational energy (Hartree): 0.113747
Internal energy at 0 K (Hartree): -416.70718
Internal energy at 298.15 K (Hartree): -416.700644
Enthalpy at 298.15 K (Hartree): -416.6997
Free energy at 298.15 K (Hartree): -416.738577
Heat capacity at 298.15 K (cal/mol K): 25.325
Atomization energy at 0 K (kcal/mol): -1501.383680981
Atomization energy at 298.15 K (kcal/mol): -1510.614338371
Atomization enthalpy at 298.15 K (kcal/mol): -1518.911262369
Atomization free energy at 298.15 K (kcal/mol): -1397.956392583