Molecule SMILES: C(c1c(non1)O)O
Rotational constants A, B, C (GHz): 3.59385, 1.79042, 1.20696
Dipole moment mu (Debye): 2.7879
Isotropic polarizability alpha (Bohr^3): 52.17
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 900.9093
Zero-point vibrational energy (Hartree): 0.083338
Internal energy at 0 K (Hartree): -451.745365
Internal energy at 298.15 K (Hartree): -451.738204
Enthalpy at 298.15 K (Hartree): -451.73726
Free energy at 298.15 K (Hartree): -451.777298
Heat capacity at 298.15 K (cal/mol K): 25.292
Atomization energy at 0 K (kcal/mol): -1156.184077482
Atomization energy at 298.15 K (kcal/mol): -1162.355000988
Atomization enthalpy at 298.15 K (kcal/mol): -1168.87356448
Atomization free energy at 298.15 K (kcal/mol): -1075.079166741