Molecule SMILES: COC1(C)CCN=CO1
Rotational constants A, B, C (GHz): 2.55682, 1.42784, 1.3566
Dipole moment mu (Debye): 2.4445
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1092.228
Zero-point vibrational energy (Hartree): 0.170711
Internal energy at 0 K (Hartree): -440.303914
Internal energy at 298.15 K (Hartree): -440.294932
Enthalpy at 298.15 K (Hartree): -440.293988
Free energy at 298.15 K (Hartree): -440.337332
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1887.0827153401
Atomization energy at 298.15 K (kcal/mol): -1899.2212494361
Atomization enthalpy at 298.15 K (kcal/mol): -1910.483153459
Atomization free energy at 298.15 K (kcal/mol): -1751.548301448