Molecule SMILES: CC1CC2=NNC=C2O1
Rotational constants A, B, C (GHz): 4.5309, 1.27024, 1.0339
Dipole moment mu (Debye): 0.62
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1134.548
Zero-point vibrational energy (Hartree): 0.138598
Internal energy at 0 K (Hartree): -418.023663
Internal energy at 298.15 K (Hartree): -418.016182
Enthalpy at 298.15 K (Hartree): -418.015238
Free energy at 298.15 K (Hartree): -418.055766
Heat capacity at 298.15 K (cal/mol K): 29.005
Atomization energy at 0 K (kcal/mol): -1699.636991914
Atomization energy at 298.15 K (kcal/mol): -1710.0517587871
Atomization enthalpy at 298.15 K (kcal/mol): -1719.5346747951
Atomization free energy at 298.15 K (kcal/mol): -1583.2817630981