Molecule SMILES: C1CNC2=C1C(=O)OC2
Rotational constants A, B, C (GHz): 3.1929, 1.52614, 1.05646
Dipole moment mu (Debye): 6.3736
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1078.4859
Zero-point vibrational energy (Hartree): 0.127422
Internal energy at 0 K (Hartree): -437.936023
Internal energy at 298.15 K (Hartree): -437.928842
Enthalpy at 298.15 K (Hartree): -437.927898
Free energy at 298.15 K (Hartree): -437.967768
Heat capacity at 298.15 K (cal/mol K): 27.394
Atomization energy at 0 K (kcal/mol): -1656.9130416491
Atomization energy at 298.15 K (kcal/mol): -1666.627508478
Atomization enthalpy at 298.15 K (kcal/mol): -1675.517428481
Atomization free energy at 298.15 K (kcal/mol): -1547.070728744