Molecule SMILES: CC1C(C)C(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.12713, 1.46406, 1.25029
Dipole moment mu (Debye): 2.2599
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1165.7858
Zero-point vibrational energy (Hartree): 0.179087
Internal energy at 0 K (Hartree): -424.245292
Internal energy at 298.15 K (Hartree): -424.23483
Enthalpy at 298.15 K (Hartree): -424.233886
Free energy at 298.15 K (Hartree): -424.280127
Heat capacity at 298.15 K (cal/mol K): 38.409
Atomization energy at 0 K (kcal/mol): -1998.9010540861
Atomization energy at 298.15 K (kcal/mol): -2011.0000551151
Atomization enthalpy at 298.15 K (kcal/mol): -2022.854955143
Atomization free energy at 298.15 K (kcal/mol): -1857.8784464801