Molecule SMILES: O=C1C2NC2CC2CN12
Rotational constants A, B, C (GHz): 2.48598, 2.03727, 1.28275
Dipole moment mu (Debye): 4.282
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 969.9685
Zero-point vibrational energy (Hartree): 0.138658
Internal energy at 0 K (Hartree): -417.98199
Internal energy at 298.15 K (Hartree): -417.974963
Enthalpy at 298.15 K (Hartree): -417.974018
Free energy at 298.15 K (Hartree): -418.013511
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1673.486809357
Atomization energy at 298.15 K (kcal/mol): -1684.186465316
Atomization enthalpy at 298.15 K (kcal/mol): -1693.668753815
Atomization free energy at 298.15 K (kcal/mol): -1556.766370303