Molecule SMILES: C1CC(=O)CN=COC1
Rotational constants A, B, C (GHz): 2.46934, 1.64382, 1.12023
Dipole moment mu (Debye): 3.9265
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1084.3693
Zero-point vibrational energy (Hartree): 0.148835
Internal energy at 0 K (Hartree): -439.097467
Internal energy at 298.15 K (Hartree): -439.089382
Enthalpy at 298.15 K (Hartree): -439.088438
Free energy at 298.15 K (Hartree): -439.130451
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1757.8779847311
Atomization energy at 298.15 K (kcal/mol): -1768.802288912
Atomization enthalpy at 298.15 K (kcal/mol): -1778.878200925
Atomization free energy at 298.15 K (kcal/mol): -1635.4421937051