Molecule SMILES: CC1=CC(=N)OC(O)=C1
Rotational constants A, B, C (GHz): 2.06332, 1.7446, 0.95086
Dipole moment mu (Debye): 2.5288
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1185.9748
Zero-point vibrational energy (Hartree): 0.124142
Internal energy at 0 K (Hartree): -437.93669
Internal energy at 298.15 K (Hartree): -437.928499
Enthalpy at 298.15 K (Hartree): -437.927555
Free energy at 298.15 K (Hartree): -437.969353
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1657.331590152
Atomization energy at 298.15 K (kcal/mol): -1666.412272891
Atomization enthalpy at 298.15 K (kcal/mol): -1675.302192894
Atomization free energy at 298.15 K (kcal/mol): -1548.0653305091