Molecule SMILES: CC1(CO)CCC=CC1
Rotational constants A, B, C (GHz): 2.94285, 1.19435, 1.06312
Dipole moment mu (Debye): 1.462
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1253.4043
Zero-point vibrational energy (Hartree): 0.206309
Internal energy at 0 K (Hartree): -388.308758
Internal energy at 298.15 K (Hartree): -388.299362
Enthalpy at 298.15 K (Hartree): -388.298418
Free energy at 298.15 K (Hartree): -388.342199
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -2175.0597731291
Atomization energy at 298.15 K (kcal/mol): -2189.605431749
Atomization enthalpy at 298.15 K (kcal/mol): -2202.646323787
Atomization free energy at 298.15 K (kcal/mol): -2020.047479877