Molecule SMILES: CN=c1[nH]cc(o1)O
Rotational constants A, B, C (GHz): 4.60011, 1.55053, 1.17029
Dipole moment mu (Debye): 1.997
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 970.816
Zero-point vibrational energy (Hartree): 0.106211
Internal energy at 0 K (Hartree): -415.868926
Internal energy at 298.15 K (Hartree): -415.860765
Enthalpy at 298.15 K (Hartree): -415.859821
Free energy at 298.15 K (Hartree): -415.901953
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1370.05294988
Atomization energy at 298.15 K (kcal/mol): -1377.374097383
Atomization enthalpy at 298.15 K (kcal/mol): -1385.078652885
Atomization free energy at 298.15 K (kcal/mol): -1276.519595885