Molecule SMILES: c1c(ncoc1=O)O
Rotational constants A, B, C (GHz): 4.26469, 1.91886, 1.32341
Dipole moment mu (Debye): 3.8272
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 818.0404
Zero-point vibrational energy (Hartree): 0.073577
Internal energy at 0 K (Hartree): -434.607643
Internal energy at 298.15 K (Hartree): -434.601583
Enthalpy at 298.15 K (Hartree): -434.600639
Free energy at 298.15 K (Hartree): -434.63795
Heat capacity at 298.15 K (cal/mol K): 22.661
Atomization energy at 0 K (kcal/mol): -1218.7090742421
Atomization energy at 298.15 K (kcal/mol): -1224.682959922
Atomization enthalpy at 298.15 K (kcal/mol): -1230.608527409
Atomization free energy at 298.15 K (kcal/mol): -1143.577421672