Molecule SMILES: CC1(CO)CC2CN12
Rotational constants A, B, C (GHz): 3.93682, 1.6175, 1.46276
Dipole moment mu (Debye): 0.6568
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 934.1636
Zero-point vibrational energy (Hartree): 0.164997
Internal energy at 0 K (Hartree): -365.012368
Internal energy at 298.15 K (Hartree): -365.004212
Enthalpy at 298.15 K (Hartree): -365.003268
Free energy at 298.15 K (Hartree): -365.044378
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1744.658880137
Atomization energy at 298.15 K (kcal/mol): -1756.427183923
Atomization enthalpy at 298.15 K (kcal/mol): -1767.09671945
Atomization free energy at 298.15 K (kcal/mol): -1617.62407565