Molecule SMILES: CC(=O)C1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.40011, 1.16069, 1.06323
Dipole moment mu (Debye): 2.4843
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1186.3945
Zero-point vibrational energy (Hartree): 0.158647
Internal energy at 0 K (Hartree): -385.832806
Internal energy at 298.15 K (Hartree): -385.824832
Enthalpy at 298.15 K (Hartree): -385.823887
Free energy at 298.15 K (Hartree): -385.866025
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1877.0808493891
Atomization energy at 298.15 K (kcal/mol): -1888.964614831
Atomization enthalpy at 298.15 K (kcal/mol): -1899.63289534
Atomization free energy at 298.15 K (kcal/mol): -1748.671172683