Molecule SMILES: CC(CC=O)C1CC1
Rotational constants A, B, C (GHz): 4.57733, 1.01605, 0.89167
Dipole moment mu (Debye): 2.8237
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1309.4587
Zero-point vibrational energy (Hartree): 0.17491
Internal energy at 0 K (Hartree): -349.006381
Internal energy at 298.15 K (Hartree): -348.997169
Enthalpy at 298.15 K (Hartree): -348.996225
Free energy at 298.15 K (Hartree): -349.041036
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1889.506155098
Atomization energy at 298.15 K (kcal/mol): -1901.500989633
Atomization enthalpy at 298.15 K (kcal/mol): -1912.763521165
Atomization free energy at 298.15 K (kcal/mol): -1757.7537379491