Molecule SMILES: C(c1c(nno1)O)O
Rotational constants A, B, C (GHz): 3.61406, 1.92915, 1.293
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 52.98
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 855.2525
Zero-point vibrational energy (Hartree): 0.082761
Internal energy at 0 K (Hartree): -451.758862
Internal energy at 298.15 K (Hartree): -451.751481
Enthalpy at 298.15 K (Hartree): -451.750537
Free energy at 298.15 K (Hartree): -451.791202
Heat capacity at 298.15 K (cal/mol K): 25.741
Atomization energy at 0 K (kcal/mol): -1164.6535664551
Atomization energy at 298.15 K (kcal/mol): -1170.686437981
Atomization enthalpy at 298.15 K (kcal/mol): -1177.205001473
Atomization free energy at 298.15 K (kcal/mol): -1083.8040518771