Molecule SMILES: C1CNC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.26541, 1.87218, 1.2225
Dipole moment mu (Debye): 3.5133
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1040.6521
Zero-point vibrational energy (Hartree): 0.150342
Internal energy at 0 K (Hartree): -439.120529
Internal energy at 298.15 K (Hartree): -439.112605
Enthalpy at 298.15 K (Hartree): -439.11166
Free energy at 298.15 K (Hartree): -439.153173
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1772.349597289
Atomization energy at 298.15 K (kcal/mol): -1783.374930419
Atomization enthalpy at 298.15 K (kcal/mol): -1793.450214923
Atomization free energy at 298.15 K (kcal/mol): -1649.700453203