Molecule SMILES: c1c(c([nH]n1)CCO)O
Rotational constants A, B, C (GHz): 3.08233, 0.99092, 0.79392
Dipole moment mu (Debye): 3.1629
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1394.6836
Zero-point vibrational energy (Hartree): 0.136332
Internal energy at 0 K (Hartree): -455.149609
Internal energy at 298.15 K (Hartree): -455.140374
Enthalpy at 298.15 K (Hartree): -455.13943
Free energy at 298.15 K (Hartree): -455.184753
Heat capacity at 298.15 K (cal/mol K): 32.776
Atomization energy at 0 K (kcal/mol): -1641.9933876651
Atomization energy at 298.15 K (kcal/mol): -1651.3068762431
Atomization enthalpy at 298.15 K (kcal/mol): -1660.7897922511
Atomization free energy at 298.15 K (kcal/mol): -1527.2903900461