Molecule SMILES: CC(=O)C12CC1C1CC21
Rotational constants A, B, C (GHz): 3.26917, 1.36966, 1.11411
Dipole moment mu (Debye): 3.0717
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1129.7117
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -385.844499
Internal energy at 298.15 K (Hartree): -385.836271
Enthalpy at 298.15 K (Hartree): -385.835326
Free energy at 298.15 K (Hartree): -385.877349
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1884.418312126
Atomization energy at 298.15 K (kcal/mol): -1896.142690282
Atomization enthalpy at 298.15 K (kcal/mol): -1906.810970791
Atomization free energy at 298.15 K (kcal/mol): -1755.777084599