Molecule SMILES: COC1C2NC1C2=NO
Rotational constants A, B, C (GHz): 4.11483, 0.95567, 0.89053
Dipole moment mu (Debye): 1.3003
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1328.7764
Zero-point vibrational energy (Hartree): 0.134833
Internal energy at 0 K (Hartree): -454.995215
Internal energy at 298.15 K (Hartree): -454.986619
Enthalpy at 298.15 K (Hartree): -454.985675
Free energy at 298.15 K (Hartree): -455.028847
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1545.109763119
Atomization energy at 298.15 K (kcal/mol): -1554.8242299481
Atomization enthalpy at 298.15 K (kcal/mol): -1564.3071459561
Atomization free energy at 298.15 K (kcal/mol): -1429.457971892