Molecule SMILES: OCC12NC1CC2=NO
Rotational constants A, B, C (GHz): 3.25797, 1.12256, 0.91363
Dipole moment mu (Debye): 2.593
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1257.7387
Zero-point vibrational energy (Hartree): 0.134817
Internal energy at 0 K (Hartree): -455.043031
Internal energy at 298.15 K (Hartree): -455.034136
Enthalpy at 298.15 K (Hartree): -455.033192
Free energy at 298.15 K (Hartree): -455.076742
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1575.114733463
Atomization energy at 298.15 K (kcal/mol): -1584.641575101
Atomization enthalpy at 298.15 K (kcal/mol): -1594.124491109
Atomization free energy at 298.15 K (kcal/mol): -1459.512515447