Molecule SMILES: O=CNC1C2C=CC1O2
Rotational constants A, B, C (GHz): 3.97232, 1.1215, 1.03776
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1151.9298
Zero-point vibrational energy (Hartree): 0.125262
Internal energy at 0 K (Hartree): -437.855447
Internal energy at 298.15 K (Hartree): -437.848136
Enthalpy at 298.15 K (Hartree): -437.847191
Free energy at 298.15 K (Hartree): -437.887995
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1606.3508764651
Atomization energy at 298.15 K (kcal/mol): -1615.9837671241
Atomization enthalpy at 298.15 K (kcal/mol): -1624.873059618
Atomization free energy at 298.15 K (kcal/mol): -1497.012453287