Molecule SMILES: CC12C3CC1CC(=O)C23
Rotational constants A, B, C (GHz): 2.70304, 1.5578, 1.40142
Dipole moment mu (Debye): 3.5552
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1026.8255
Zero-point vibrational energy (Hartree): 0.160438
Internal energy at 0 K (Hartree): -385.902567
Internal energy at 298.15 K (Hartree): -385.895007
Enthalpy at 298.15 K (Hartree): -385.894063
Free energy at 298.15 K (Hartree): -385.934344
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1920.856504738
Atomization energy at 298.15 K (kcal/mol): -1933.0000589061
Atomization enthalpy at 298.15 K (kcal/mol): -1943.668966924
Atomization free energy at 298.15 K (kcal/mol): -1791.5419600541