Molecule SMILES: c1c2cnoc2[nH]c1O
Rotational constants A, B, C (GHz): 5.41474, 1.26756, 1.02712
Dipole moment mu (Debye): 4.355
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1047.1126
Zero-point vibrational energy (Hartree): 0.091081
Internal energy at 0 K (Hartree): -452.73994
Internal energy at 298.15 K (Hartree): -452.732999
Enthalpy at 298.15 K (Hartree): -452.732055
Free energy at 298.15 K (Hartree): -452.771077
Heat capacity at 298.15 K (cal/mol K): 26.668
Atomization energy at 0 K (kcal/mol): -1385.607642972
Atomization energy at 298.15 K (kcal/mol): -1392.8064262201
Atomization enthalpy at 298.15 K (kcal/mol): -1399.9173582081
Atomization free energy at 298.15 K (kcal/mol): -1295.1321403341