Molecule SMILES: CN=COCCC1CC1
Rotational constants A, B, C (GHz): 8.35344, 0.47527, 0.46516
Dipole moment mu (Debye): 2.945
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 2403.7329
Zero-point vibrational energy (Hartree): 0.192344
Internal energy at 0 K (Hartree): -404.330505
Internal energy at 298.15 K (Hartree): -404.319951
Enthalpy at 298.15 K (Hartree): -404.319007
Free energy at 298.15 K (Hartree): -404.368228
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -2040.102040008
Atomization energy at 298.15 K (kcal/mol): -2053.031862953
Atomization enthalpy at 298.15 K (kcal/mol): -2065.479758986
Atomization free energy at 298.15 K (kcal/mol): -1894.154114261