Molecule SMILES: c1c(c([nH]n1)O)CCO
Rotational constants A, B, C (GHz): 3.13552, 1.27738, 0.94975
Dipole moment mu (Debye): 4.2021
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1194.3627
Zero-point vibrational energy (Hartree): 0.137996
Internal energy at 0 K (Hartree): -455.165824
Internal energy at 298.15 K (Hartree): -455.15759
Enthalpy at 298.15 K (Hartree): -455.156646
Free energy at 298.15 K (Hartree): -455.198973
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1652.1684461001
Atomization energy at 298.15 K (kcal/mol): -1662.110071187
Atomization enthalpy at 298.15 K (kcal/mol): -1671.592987195
Atomization free energy at 298.15 K (kcal/mol): -1536.2135680261