Molecule SMILES: CCC1CN=COC1C
Rotational constants A, B, C (GHz): 2.59385, 1.2624, 0.99788
Dipole moment mu (Debye): 2.4031
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1288.2826
Zero-point vibrational energy (Hartree): 0.195135
Internal energy at 0 K (Hartree): -404.374306
Internal energy at 298.15 K (Hartree): -404.365
Enthalpy at 298.15 K (Hartree): -404.364056
Free energy at 298.15 K (Hartree): -404.408365
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -2067.587561717
Atomization energy at 298.15 K (kcal/mol): -2081.3005158941
Atomization enthalpy at 298.15 K (kcal/mol): -2093.748411927
Atomization free energy at 298.15 K (kcal/mol): -1919.340442994