Molecule SMILES: CCN=COC(C)C
Rotational constants A, B, C (GHz): 4.74217, 0.84335, 0.79578
Dipole moment mu (Debye): 2.814
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1552.4391
Zero-point vibrational energy (Hartree): 0.185864
Internal energy at 0 K (Hartree): -366.270829
Internal energy at 298.15 K (Hartree): -366.260721
Enthalpy at 298.15 K (Hartree): -366.259776
Free energy at 298.15 K (Hartree): -366.306371
Heat capacity at 298.15 K (cal/mol K): 35.749
Atomization energy at 0 K (kcal/mol): -1906.502863872
Atomization energy at 298.15 K (kcal/mol): -1918.823375578
Atomization enthalpy at 298.15 K (kcal/mol): -1930.678275606
Atomization free energy at 298.15 K (kcal/mol): -1768.313459401