Molecule SMILES: CC1=C(N)OC(=N)N=C1
Rotational constants A, B, C (GHz): 3.09712, 1.46483, 1.00103
Dipole moment mu (Debye): 5.7536
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1139.8356
Zero-point vibrational energy (Hartree): 0.124964
Internal energy at 0 K (Hartree): -434.111859
Internal energy at 298.15 K (Hartree): -434.103403
Enthalpy at 298.15 K (Hartree): -434.102459
Free energy at 298.15 K (Hartree): -434.144959
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1606.376604334
Atomization energy at 298.15 K (kcal/mol): -1615.290369679
Atomization enthalpy at 298.15 K (kcal/mol): -1624.180289682
Atomization free energy at 298.15 K (kcal/mol): -1497.024375958