Molecule SMILES: c1c[nH]c2c1onc2
Rotational constants A, B, C (GHz): 5.48549, 2.20725, 1.57393
Dipole moment mu (Debye): 4.8924
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 726.0851
Zero-point vibrational energy (Hartree): 0.087396
Internal energy at 0 K (Hartree): -377.520764
Internal energy at 298.15 K (Hartree): -377.515322
Enthalpy at 298.15 K (Hartree): -377.514378
Free energy at 298.15 K (Hartree): -377.550081
Heat capacity at 298.15 K (cal/mol K): 21.485
Atomization energy at 0 K (kcal/mol): -1288.596634099
Atomization energy at 298.15 K (kcal/mol): -1295.8475005941
Atomization enthalpy at 298.15 K (kcal/mol): -1302.366064086
Atomization free energy at 298.15 K (kcal/mol): -1206.362207158