Molecule SMILES: CC1N=COCC1(C)C
Rotational constants A, B, C (GHz): 2.09364, 1.74062, 1.32211
Dipole moment mu (Debye): 2.0077
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1102.45
Zero-point vibrational energy (Hartree): 0.194525
Internal energy at 0 K (Hartree): -404.373579
Internal energy at 298.15 K (Hartree): -404.364377
Enthalpy at 298.15 K (Hartree): -404.363433
Free energy at 298.15 K (Hartree): -404.406651
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -2067.131362674
Atomization energy at 298.15 K (kcal/mol): -2080.909577787
Atomization enthalpy at 298.15 K (kcal/mol): -2093.35747382
Atomization free energy at 298.15 K (kcal/mol): -1918.264892568