Molecule SMILES: CC12OC1C1(CO)CC21
Rotational constants A, B, C (GHz): 3.48884, 1.11419, 1.07308
Dipole moment mu (Debye): 1.855
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1216.8194
Zero-point vibrational energy (Hartree): 0.157418
Internal energy at 0 K (Hartree): -422.949542
Internal energy at 298.15 K (Hartree): -422.940834
Enthalpy at 298.15 K (Hartree): -422.93989
Free energy at 298.15 K (Hartree): -422.982768
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1813.6578872501
Atomization energy at 298.15 K (kcal/mol): -1825.080433577
Atomization enthalpy at 298.15 K (kcal/mol): -1835.749341595
Atomization free energy at 298.15 K (kcal/mol): -1684.9965794351