Molecule SMILES: CCN=COC
Rotational constants A, B, C (GHz): 10.01609, 1.67405, 1.47386
Dipole moment mu (Debye): 2.8394
Isotropic polarizability alpha (Bohr^3): 57.34
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 829.3437
Zero-point vibrational energy (Hartree): 0.129694
Internal energy at 0 K (Hartree): -287.683128
Internal energy at 298.15 K (Hartree): -287.675482
Enthalpy at 298.15 K (Hartree): -287.674538
Free energy at 298.15 K (Hartree): -287.715221
Heat capacity at 298.15 K (cal/mol K): 25.268
Atomization energy at 0 K (kcal/mol): -1346.096538787
Atomization energy at 298.15 K (kcal/mol): -1354.629406169
Atomization enthalpy at 298.15 K (kcal/mol): -1362.928212694
Atomization free energy at 298.15 K (kcal/mol): -1250.739016129