Molecule SMILES: CC(C)CCN=COC
Rotational constants A, B, C (GHz): 3.63726, 0.56773, 0.51889
Dipole moment mu (Debye): 2.8181
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 2219.1854
Zero-point vibrational energy (Hartree): 0.214391
Internal energy at 0 K (Hartree): -405.54786
Internal energy at 298.15 K (Hartree): -405.536114
Enthalpy at 298.15 K (Hartree): -405.53517
Free energy at 298.15 K (Hartree): -405.586493
Heat capacity at 298.15 K (cal/mol K): 40.553
Atomization energy at 0 K (kcal/mol): -2176.151638789
Atomization energy at 298.15 K (kcal/mol): -2190.1105764941
Atomization enthalpy at 298.15 K (kcal/mol): -2203.744464537
Atomization free energy at 298.15 K (kcal/mol): -2017.4037844601