Molecule SMILES: CC1=CC(=N)OC(=O)C1
Rotational constants A, B, C (GHz): 2.06736, 1.72128, 0.95013
Dipole moment mu (Debye): 3.8368
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1186.15
Zero-point vibrational energy (Hartree): 0.124154
Internal energy at 0 K (Hartree): -437.953568
Internal energy at 298.15 K (Hartree): -437.945338
Enthalpy at 298.15 K (Hartree): -437.944394
Free energy at 298.15 K (Hartree): -437.98719
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1667.9226870541
Atomization energy at 298.15 K (kcal/mol): -1676.978896942
Atomization enthalpy at 298.15 K (kcal/mol): -1685.868816945
Atomization free energy at 298.15 K (kcal/mol): -1559.258208542