Molecule SMILES: CCOC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.66942, 0.89626, 0.77785
Dipole moment mu (Debye): 3.1484
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1459.036
Zero-point vibrational energy (Hartree): 0.135121
Internal energy at 0 K (Hartree): -455.160275
Internal energy at 298.15 K (Hartree): -455.151163
Enthalpy at 298.15 K (Hartree): -455.150219
Free energy at 298.15 K (Hartree): -455.195198
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1648.6863986591
Atomization energy at 298.15 K (kcal/mol): -1658.077070844
Atomization enthalpy at 298.15 K (kcal/mol): -1667.559986852
Atomization free energy at 298.15 K (kcal/mol): -1533.8447215511