Molecule SMILES: c1[nH]c(c(n1)O)CCO
Rotational constants A, B, C (GHz): 3.2037, 0.98105, 0.79367
Dipole moment mu (Debye): 1.376
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1396.3274
Zero-point vibrational energy (Hartree): 0.136948
Internal energy at 0 K (Hartree): -455.179047
Internal energy at 298.15 K (Hartree): -455.170115
Enthalpy at 298.15 K (Hartree): -455.169171
Free energy at 298.15 K (Hartree): -455.213702
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1660.4659976071
Atomization energy at 298.15 K (kcal/mol): -1669.969621412
Atomization enthalpy at 298.15 K (kcal/mol): -1679.45253742
Atomization free energy at 298.15 K (kcal/mol): -1545.4561480871