Molecule SMILES: CCN=COC1CC1
Rotational constants A, B, C (GHz): 5.99684, 0.86951, 0.80025
Dipole moment mu (Debye): 2.761
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1470.7972
Zero-point vibrational energy (Hartree): 0.163813
Internal energy at 0 K (Hartree): -365.040101
Internal energy at 298.15 K (Hartree): -365.031135
Enthalpy at 298.15 K (Hartree): -365.030191
Free energy at 298.15 K (Hartree): -365.074701
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1762.061587234
Atomization energy at 298.15 K (kcal/mol): -1773.32160873
Atomization enthalpy at 298.15 K (kcal/mol): -1783.991144257
Atomization free energy at 298.15 K (kcal/mol): -1636.652031057