Molecule SMILES: CC1N=COC11CC1
Rotational constants A, B, C (GHz): 3.0769, 2.28322, 1.55977
Dipole moment mu (Debye): 1.6245
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 850.452
Zero-point vibrational energy (Hartree): 0.142796
Internal energy at 0 K (Hartree): -363.865667
Internal energy at 298.15 K (Hartree): -363.858406
Enthalpy at 298.15 K (Hartree): -363.857461
Free energy at 298.15 K (Hartree): -363.897399
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1652.945302242
Atomization energy at 298.15 K (kcal/mol): -1663.498121095
Atomization enthalpy at 298.15 K (kcal/mol): -1672.981037103
Atomization free energy at 298.15 K (kcal/mol): -1539.107012025