Molecule SMILES: OCC1C2NC1C2=NO
Rotational constants A, B, C (GHz): 3.8752, 0.92467, 0.8535
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1356.9223
Zero-point vibrational energy (Hartree): 0.135634
Internal energy at 0 K (Hartree): -455.003351
Internal energy at 298.15 K (Hartree): -454.994776
Enthalpy at 298.15 K (Hartree): -454.993831
Free energy at 298.15 K (Hartree): -455.036962
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1550.2151763431
Atomization energy at 298.15 K (kcal/mol): -1559.942820861
Atomization enthalpy at 298.15 K (kcal/mol): -1569.42510936
Atomization free energy at 298.15 K (kcal/mol): -1434.5502074271