Molecule SMILES: C(c1c(onn1)CO)O
Rotational constants A, B, C (GHz): 1.90658, 1.63691, 0.95574
Dipole moment mu (Debye): 1.9321
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1178.6104
Zero-point vibrational energy (Hartree): 0.111536
Internal energy at 0 K (Hartree): -491.044314
Internal energy at 298.15 K (Hartree): -491.035551
Enthalpy at 298.15 K (Hartree): -491.034607
Free energy at 298.15 K (Hartree): -491.079015
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1439.5865946611
Atomization energy at 298.15 K (kcal/mol): -1447.4185344901
Atomization enthalpy at 298.15 K (kcal/mol): -1455.7154584881
Atomization free energy at 298.15 K (kcal/mol): -1337.7205486551