Molecule SMILES: OC1C2CN=COC12
Rotational constants A, B, C (GHz): 3.24095, 2.28501, 1.96943
Dipole moment mu (Debye): 2.2469
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 741.5252
Zero-point vibrational energy (Hartree): 0.120414
Internal energy at 0 K (Hartree): -399.78133
Internal energy at 298.15 K (Hartree): -399.774507
Enthalpy at 298.15 K (Hartree): -399.773563
Free energy at 298.15 K (Hartree): -399.812381
Heat capacity at 298.15 K (cal/mol K): 25.576
Atomization energy at 0 K (kcal/mol): -1463.6898428601
Atomization energy at 298.15 K (kcal/mol): -1472.7397776581
Atomization enthalpy at 298.15 K (kcal/mol): -1481.037329165
Atomization free energy at 298.15 K (kcal/mol): -1362.539157114