Molecule SMILES: CC1=CC(=NC)OC1=O
Rotational constants A, B, C (GHz): 3.67514, 1.15426, 0.88797
Dipole moment mu (Debye): 2.432
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1282.5172
Zero-point vibrational energy (Hartree): 0.123294
Internal energy at 0 K (Hartree): -437.953575
Internal energy at 298.15 K (Hartree): -437.944825
Enthalpy at 298.15 K (Hartree): -437.943881
Free energy at 298.15 K (Hartree): -437.987456
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1667.927079617
Atomization energy at 298.15 K (kcal/mol): -1676.656984825
Atomization enthalpy at 298.15 K (kcal/mol): -1685.546904828
Atomization free energy at 298.15 K (kcal/mol): -1559.425125936