Molecule SMILES: CC1=NOC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.32977, 1.84268, 1.03557
Dipole moment mu (Debye): 4.1726
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1068.7602
Zero-point vibrational energy (Hartree): 0.100217
Internal energy at 0 K (Hartree): -470.016056
Internal energy at 298.15 K (Hartree): -470.008095
Enthalpy at 298.15 K (Hartree): -470.007151
Free energy at 298.15 K (Hartree): -470.048773
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1409.926126758
Atomization energy at 298.15 K (kcal/mol): -1417.372776061
Atomization enthalpy at 298.15 K (kcal/mol): -1425.076704054
Atomization free energy at 298.15 K (kcal/mol): -1313.448500535