Molecule SMILES: c1c(oc(c1O)N)CO
Rotational constants A, B, C (GHz): 3.30637, 1.06793, 0.85319
Dipole moment mu (Debye): 1.9714
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1311.8947
Zero-point vibrational energy (Hartree): 0.123468
Internal energy at 0 K (Hartree): -475.031863
Internal energy at 298.15 K (Hartree): -475.022538
Enthalpy at 298.15 K (Hartree): -475.021594
Free energy at 298.15 K (Hartree): -475.066329
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1580.3776514461
Atomization energy at 298.15 K (kcal/mol): -1588.7461114701
Atomization enthalpy at 298.15 K (kcal/mol): -1597.636031473
Atomization free energy at 298.15 K (kcal/mol): -1471.986766858