Molecule SMILES: CC1=NC(=N)N=C(C)O1
Rotational constants A, B, C (GHz): 1.97539, 1.96517, 0.99731
Dipole moment mu (Debye): 5.1658
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1158.9661
Zero-point vibrational energy (Hartree): 0.124058
Internal energy at 0 K (Hartree): -434.120608
Internal energy at 298.15 K (Hartree): -434.112117
Enthalpy at 298.15 K (Hartree): -434.111173
Free energy at 298.15 K (Hartree): -434.154163
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1611.866680575
Atomization energy at 298.15 K (kcal/mol): -1620.758483105
Atomization enthalpy at 298.15 K (kcal/mol): -1629.648403108
Atomization free energy at 298.15 K (kcal/mol): -1502.799968794