Molecule SMILES: c1c(ncoc1=O)CO
Rotational constants A, B, C (GHz): 3.10358, 1.2549, 0.9017
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1191.7148
Zero-point vibrational energy (Hartree): 0.101348
Internal energy at 0 K (Hartree): -473.876783
Internal energy at 298.15 K (Hartree): -473.869091
Enthalpy at 298.15 K (Hartree): -473.868147
Free energy at 298.15 K (Hartree): -473.909425
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1483.4061756401
Atomization energy at 298.15 K (kcal/mol): -1491.022252373
Atomization enthalpy at 298.15 K (kcal/mol): -1498.726180366
Atomization free energy at 298.15 K (kcal/mol): -1387.241676408