Molecule SMILES: CC1CC2(CO)OCC12
Rotational constants A, B, C (GHz): 3.16242, 1.20919, 1.04853
Dipole moment mu (Debye): 2.4874
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1231.2178
Zero-point vibrational energy (Hartree): 0.182332
Internal energy at 0 K (Hartree): -424.19245
Internal energy at 298.15 K (Hartree): -424.183464
Enthalpy at 298.15 K (Hartree): -424.18252
Free energy at 298.15 K (Hartree): -424.226426
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1965.7422235081
Atomization energy at 298.15 K (kcal/mol): -1978.7674278211
Atomization enthalpy at 298.15 K (kcal/mol): -1990.6223278491
Atomization free energy at 298.15 K (kcal/mol): -1824.1805856711