Molecule SMILES: CC1=NOC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.11846, 1.51565, 1.02645
Dipole moment mu (Debye): 3.446
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1075.3812
Zero-point vibrational energy (Hartree): 0.087568
Internal energy at 0 K (Hartree): -489.88072
Internal energy at 298.15 K (Hartree): -489.872847
Enthalpy at 298.15 K (Hartree): -489.871902
Free energy at 298.15 K (Hartree): -489.913938
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1337.272507229
Atomization energy at 298.15 K (kcal/mol): -1343.88582458
Atomization enthalpy at 298.15 K (kcal/mol): -1350.996129059
Atomization free energy at 298.15 K (kcal/mol): -1247.846827148