Molecule SMILES: c1c(c[nH]c1O)CCO
Rotational constants A, B, C (GHz): 4.80713, 0.74633, 0.67765
Dipole moment mu (Debye): 2.0544
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1614.0896
Zero-point vibrational energy (Hartree): 0.147488
Internal energy at 0 K (Hartree): -439.111538
Internal energy at 298.15 K (Hartree): -439.102097
Enthalpy at 298.15 K (Hartree): -439.101153
Free energy at 298.15 K (Hartree): -439.146365
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1766.70766387
Atomization energy at 298.15 K (kcal/mol): -1776.7810658471
Atomization enthalpy at 298.15 K (kcal/mol): -1786.85697786
Atomization free energy at 298.15 K (kcal/mol): -1645.428371931