Molecule SMILES: c1c2cnoc2on1
Rotational constants A, B, C (GHz): 5.73749, 2.24179, 1.61195
Dipole moment mu (Debye): 3.1573
Isotropic polarizability alpha (Bohr^3): 53.21
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 686.7226
Zero-point vibrational energy (Hartree): 0.062659
Internal energy at 0 K (Hartree): -413.405534
Internal energy at 298.15 K (Hartree): -413.400525
Enthalpy at 298.15 K (Hartree): -413.399581
Free energy at 298.15 K (Hartree): -413.434634
Heat capacity at 298.15 K (cal/mol K): 19.093
Atomization energy at 0 K (kcal/mol): -1079.95553918
Atomization energy at 298.15 K (kcal/mol): -1085.700384075
Atomization enthalpy at 298.15 K (kcal/mol): -1091.032955557
Atomization free energy at 298.15 K (kcal/mol): -1010.699880886