Molecule SMILES: C1CN1C2=CC(=O)OC2
Rotational constants A, B, C (GHz): 4.65833, 1.02619, 0.87712
Dipole moment mu (Debye): 6.3061
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1271.0308
Zero-point vibrational energy (Hartree): 0.12528
Internal energy at 0 K (Hartree): -437.904479
Internal energy at 298.15 K (Hartree): -437.896862
Enthalpy at 298.15 K (Hartree): -437.895917
Free energy at 298.15 K (Hartree): -437.937123
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1637.1188977531
Atomization energy at 298.15 K (kcal/mol): -1646.559770658
Atomization enthalpy at 298.15 K (kcal/mol): -1655.449063152
Atomization free energy at 298.15 K (kcal/mol): -1527.840715439