Molecule SMILES: CC1C(=O)CCC1(C)C
Rotational constants A, B, C (GHz): 2.22825, 1.50635, 1.1476
Dipole moment mu (Debye): 2.7536
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1199.3285
Zero-point vibrational energy (Hartree): 0.204433
Internal energy at 0 K (Hartree): -388.34213
Internal energy at 298.15 K (Hartree): -388.332339
Enthalpy at 298.15 K (Hartree): -388.331395
Free energy at 298.15 K (Hartree): -388.376122
Heat capacity at 298.15 K (cal/mol K): 37.856
Atomization energy at 0 K (kcal/mol): -2196.001003477
Atomization energy at 298.15 K (kcal/mol): -2210.298796042
Atomization enthalpy at 298.15 K (kcal/mol): -2223.33968808
Atomization free energy at 298.15 K (kcal/mol): -2041.334467684