Molecule SMILES: CCC1CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.36803, 1.07726, 1.04441
Dipole moment mu (Debye): 4.1376
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1249.4359
Zero-point vibrational energy (Hartree): 0.15958
Internal energy at 0 K (Hartree): -423.044473
Internal energy at 298.15 K (Hartree): -423.036148
Enthalpy at 298.15 K (Hartree): -423.035204
Free energy at 298.15 K (Hartree): -423.077892
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1873.2279441291
Atomization energy at 298.15 K (kcal/mol): -1884.8908264031
Atomization enthalpy at 298.15 K (kcal/mol): -1895.5597344211
Atomization free energy at 298.15 K (kcal/mol): -1744.6877455511