Molecule SMILES: CC1C=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.83446, 1.49299, 1.0388
Dipole moment mu (Debye): 3.319
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1120.1502
Zero-point vibrational energy (Hartree): 0.124806
Internal energy at 0 K (Hartree): -437.945797
Internal energy at 298.15 K (Hartree): -437.937775
Enthalpy at 298.15 K (Hartree): -437.936831
Free energy at 298.15 K (Hartree): -437.979294
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1663.0463146151
Atomization energy at 298.15 K (kcal/mol): -1672.233046375
Atomization enthalpy at 298.15 K (kcal/mol): -1681.122966378
Atomization free energy at 298.15 K (kcal/mol): -1554.303397478