Molecule SMILES: OC1CN=COC(=O)C1
Rotational constants A, B, C (GHz): 2.41219, 1.71209, 1.23994
Dipole moment mu (Debye): 2.8104
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1009.2139
Zero-point vibrational energy (Hartree): 0.124447
Internal energy at 0 K (Hartree): -475.050393
Internal energy at 298.15 K (Hartree): -475.042243
Enthalpy at 298.15 K (Hartree): -475.041299
Free energy at 298.15 K (Hartree): -475.083506
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1592.005393216
Atomization energy at 298.15 K (kcal/mol): -1601.111176315
Atomization enthalpy at 298.15 K (kcal/mol): -1610.001096318
Atomization free energy at 298.15 K (kcal/mol): -1482.765488951