Molecule SMILES: CC(C)C1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.05172, 1.50208, 0.97649
Dipole moment mu (Debye): 3.2943
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1270.0313
Zero-point vibrational energy (Hartree): 0.179788
Internal energy at 0 K (Hartree): -424.239055
Internal energy at 298.15 K (Hartree): -424.229028
Enthalpy at 298.15 K (Hartree): -424.228084
Free energy at 298.15 K (Hartree): -424.274057
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1994.9872804531
Atomization energy at 298.15 K (kcal/mol): -2007.3592478971
Atomization enthalpy at 298.15 K (kcal/mol): -2019.2141479251
Atomization free energy at 298.15 K (kcal/mol): -1854.0694668501