Molecule SMILES: C1OC1C1=CC=NO1
Rotational constants A, B, C (GHz): 6.37473, 1.47767, 1.3018
Dipole moment mu (Debye): 3.379
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 894.304
Zero-point vibrational energy (Hartree): 0.096363
Internal energy at 0 K (Hartree): -398.564607
Internal energy at 298.15 K (Hartree): -398.558252
Enthalpy at 298.15 K (Hartree): -398.557308
Free energy at 298.15 K (Hartree): -398.595809
Heat capacity at 298.15 K (cal/mol K): 22.958
Atomization energy at 0 K (kcal/mol): -1328.0368297671
Atomization energy at 298.15 K (kcal/mol): -1335.603333289
Atomization enthalpy at 298.15 K (kcal/mol): -1342.714892786
Atomization free energy at 298.15 K (kcal/mol): -1240.351859652