Molecule SMILES: CN=COCC1CC1C
Rotational constants A, B, C (GHz): 5.61951, 0.56379, 0.5368
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 2134.7523
Zero-point vibrational energy (Hartree): 0.191967
Internal energy at 0 K (Hartree): -404.330759
Internal energy at 298.15 K (Hartree): -404.32011
Enthalpy at 298.15 K (Hartree): -404.319165
Free energy at 298.15 K (Hartree): -404.368155
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -2040.261427294
Atomization energy at 298.15 K (kcal/mol): -2053.131636884
Atomization enthalpy at 298.15 K (kcal/mol): -2065.578905408
Atomization free energy at 298.15 K (kcal/mol): -1894.108306104