Molecule SMILES: c1c[nH]cc(c1=NO)O
Rotational constants A, B, C (GHz): 2.54692, 1.56655, 0.96995
Dipole moment mu (Debye): 4.8745
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.1648
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1130.0992
Zero-point vibrational energy (Hartree): 0.113475
Internal energy at 0 K (Hartree): -453.926963
Internal energy at 298.15 K (Hartree): -453.91879
Enthalpy at 298.15 K (Hartree): -453.917846
Free energy at 298.15 K (Hartree): -453.95933
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1502.623638765
Atomization energy at 298.15 K (kcal/mol): -1510.826436413
Atomization enthalpy at 298.15 K (kcal/mol): -1519.123360411
Atomization free energy at 298.15 K (kcal/mol): -1399.5490104251