Molecule SMILES: CCN=COC(C)CC
Rotational constants A, B, C (GHz): 2.89178, 0.70373, 0.63418
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1935.9745
Zero-point vibrational energy (Hartree): 0.214405
Internal energy at 0 K (Hartree): -405.55961
Internal energy at 298.15 K (Hartree): -405.548191
Enthalpy at 298.15 K (Hartree): -405.547247
Free energy at 298.15 K (Hartree): -405.597226
Heat capacity at 298.15 K (cal/mol K): 40.589
Atomization energy at 0 K (kcal/mol): -2183.524869539
Atomization energy at 298.15 K (kcal/mol): -2197.689002687
Atomization enthalpy at 298.15 K (kcal/mol): -2211.32289073
Atomization free energy at 298.15 K (kcal/mol): -2024.138838557