Molecule SMILES: CCC12C(C)C1CC2=O
Rotational constants A, B, C (GHz): 2.0198, 1.53218, 1.19605
Dipole moment mu (Debye): 3.0643
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1189.0035
Zero-point vibrational energy (Hartree): 0.181272
Internal energy at 0 K (Hartree): -387.095245
Internal energy at 298.15 K (Hartree): -387.085787
Enthalpy at 298.15 K (Hartree): -387.084843
Free energy at 298.15 K (Hartree): -387.129563
Heat capacity at 298.15 K (cal/mol K): 35.328
Atomization energy at 0 K (kcal/mol): -2041.421063926
Atomization energy at 298.15 K (kcal/mol): -2054.1507115001
Atomization enthalpy at 298.15 K (kcal/mol): -2066.005611528
Atomization free energy at 298.15 K (kcal/mol): -1900.3300578391