Molecule SMILES: CC1CCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.15496, 1.87824, 1.45138
Dipole moment mu (Debye): 2.2579
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1001.3734
Zero-point vibrational energy (Hartree): 0.160237
Internal energy at 0 K (Hartree): -423.033308
Internal energy at 298.15 K (Hartree): -423.025374
Enthalpy at 298.15 K (Hartree): -423.02443
Free energy at 298.15 K (Hartree): -423.065674
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1866.221806144
Atomization energy at 298.15 K (kcal/mol): -1878.1300444371
Atomization enthalpy at 298.15 K (kcal/mol): -1888.798952455
Atomization free energy at 298.15 K (kcal/mol): -1737.0208405891