Molecule SMILES: CC1CCN=COC1
Rotational constants A, B, C (GHz): 3.3607, 1.80474, 1.2521
Dipole moment mu (Debye): 2.3096
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 989.9919
Zero-point vibrational energy (Hartree): 0.16703
Internal energy at 0 K (Hartree): -365.074179
Internal energy at 298.15 K (Hartree): -365.066292
Enthalpy at 298.15 K (Hartree): -365.065348
Free energy at 298.15 K (Hartree): -365.106562
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1783.445838936
Atomization energy at 298.15 K (kcal/mol): -1795.382942643
Atomization enthalpy at 298.15 K (kcal/mol): -1806.05247817
Atomization free energy at 298.15 K (kcal/mol): -1656.645095306