Molecule SMILES: CC1N2C=NCC2C1=O
Rotational constants A, B, C (GHz): 2.54597, 1.78014, 1.27437
Dipole moment mu (Debye): 2.0088
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1004.9718
Zero-point vibrational energy (Hartree): 0.137097
Internal energy at 0 K (Hartree): -418.013695
Internal energy at 298.15 K (Hartree): -418.005971
Enthalpy at 298.15 K (Hartree): -418.005027
Free energy at 298.15 K (Hartree): -418.046257
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1693.381982202
Atomization energy at 298.15 K (kcal/mol): -1703.644264388
Atomization enthalpy at 298.15 K (kcal/mol): -1713.127180396
Atomization free energy at 298.15 K (kcal/mol): -1577.314780017