Molecule SMILES: CC1(C(=O)CCC1=O)C
Rotational constants A, B, C (GHz): 2.13661, 1.72, 1.23203
Dipole moment mu (Debye): 1.4929
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1084.4983
Zero-point vibrational energy (Hartree): 0.156993
Internal energy at 0 K (Hartree): -423.08781
Internal energy at 298.15 K (Hartree): -423.078336
Enthalpy at 298.15 K (Hartree): -423.077392
Free energy at 298.15 K (Hartree): -423.123115
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1900.4223016621
Atomization energy at 298.15 K (kcal/mol): -1911.364176095
Atomization enthalpy at 298.15 K (kcal/mol): -1922.033084113
Atomization free energy at 298.15 K (kcal/mol): -1773.065585058