Molecule SMILES: C1CC2CN=COC2O1
Rotational constants A, B, C (GHz): 3.3796, 1.54251, 1.11896
Dipole moment mu (Debye): 2.5768
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1059.4222
Zero-point vibrational energy (Hartree): 0.151256
Internal energy at 0 K (Hartree): -439.098415
Internal energy at 298.15 K (Hartree): -439.091296
Enthalpy at 298.15 K (Hartree): -439.090352
Free energy at 298.15 K (Hartree): -439.130243
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1758.472863263
Atomization energy at 298.15 K (kcal/mol): -1770.0033411381
Atomization enthalpy at 298.15 K (kcal/mol): -1780.079253151
Atomization free energy at 298.15 K (kcal/mol): -1635.311671833