Molecule SMILES: c1c[nH]c(c1O)CCO
Rotational constants A, B, C (GHz): 3.05884, 0.99645, 0.79604
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1412.8653
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -439.110389
Internal energy at 298.15 K (Hartree): -439.100924
Enthalpy at 298.15 K (Hartree): -439.09998
Free energy at 298.15 K (Hartree): -439.145625
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -1765.9866560291
Atomization energy at 298.15 K (kcal/mol): -1776.0449977901
Atomization enthalpy at 298.15 K (kcal/mol): -1786.120909803
Atomization free energy at 298.15 K (kcal/mol): -1644.9640152711