Molecule SMILES: c1cocc(c1=NO)N
Rotational constants A, B, C (GHz): 2.59891, 1.5584, 0.97521
Dipole moment mu (Debye): 1.2408
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1124.5873
Zero-point vibrational energy (Hartree): 0.113897
Internal energy at 0 K (Hartree): -453.923983
Internal energy at 298.15 K (Hartree): -453.916088
Enthalpy at 298.15 K (Hartree): -453.915143
Free energy at 298.15 K (Hartree): -453.956084
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1500.7536619451
Atomization energy at 298.15 K (kcal/mol): -1509.130907095
Atomization enthalpy at 298.15 K (kcal/mol): -1517.427203584
Atomization free energy at 298.15 K (kcal/mol): -1397.512116211