Molecule SMILES: CC1=NOC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.19027, 1.50649, 1.02984
Dipole moment mu (Debye): 3.1059
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1070.7608
Zero-point vibrational energy (Hartree): 0.088127
Internal energy at 0 K (Hartree): -489.884649
Internal energy at 298.15 K (Hartree): -489.8769
Enthalpy at 298.15 K (Hartree): -489.875955
Free energy at 298.15 K (Hartree): -489.917393
Heat capacity at 298.15 K (cal/mol K): 27.852
Atomization energy at 0 K (kcal/mol): -1339.7379900901
Atomization energy at 298.15 K (kcal/mol): -1346.429118557
Atomization enthalpy at 298.15 K (kcal/mol): -1353.539423036
Atomization free energy at 298.15 K (kcal/mol): -1250.014870743