Molecule SMILES: CCOc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.33585, 1.07802, 0.82317
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1367.9996
Zero-point vibrational energy (Hartree): 0.135625
Internal energy at 0 K (Hartree): -455.170267
Internal energy at 298.15 K (Hartree): -455.160991
Enthalpy at 298.15 K (Hartree): -455.160047
Free energy at 298.15 K (Hartree): -455.205969
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1654.9564685871
Atomization energy at 298.15 K (kcal/mol): -1664.2442292961
Atomization enthalpy at 298.15 K (kcal/mol): -1673.7271453041
Atomization free energy at 298.15 K (kcal/mol): -1540.6036209901