Molecule SMILES: CC1=CCC(C1=O)(C)C
Rotational constants A, B, C (GHz): 2.49944, 1.43461, 1.1498
Dipole moment mu (Debye): 2.9836
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1190.3335
Zero-point vibrational energy (Hartree): 0.180989
Internal energy at 0 K (Hartree): -387.149952
Internal energy at 298.15 K (Hartree): -387.140182
Enthalpy at 298.15 K (Hartree): -387.139238
Free energy at 298.15 K (Hartree): -387.184681
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -2075.750198789
Atomization energy at 298.15 K (kcal/mol): -2088.2840635551
Atomization enthalpy at 298.15 K (kcal/mol): -2100.138963583
Atomization free energy at 298.15 K (kcal/mol): -1934.9170989011