Molecule SMILES: CC(C)C(C=O)C1CC1
Rotational constants A, B, C (GHz): 1.83817, 1.40754, 0.86348
Dipole moment mu (Debye): 2.7532
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1411.1731
Zero-point vibrational energy (Hartree): 0.203122
Internal energy at 0 K (Hartree): -388.293629
Internal energy at 298.15 K (Hartree): -388.283037
Enthalpy at 298.15 K (Hartree): -388.282093
Free energy at 298.15 K (Hartree): -388.329854
Heat capacity at 298.15 K (cal/mol K): 38.474
Atomization energy at 0 K (kcal/mol): -2165.5661894681
Atomization energy at 298.15 K (kcal/mol): -2179.3613473241
Atomization enthalpy at 298.15 K (kcal/mol): -2192.402239362
Atomization free energy at 298.15 K (kcal/mol): -2012.3008812721