Molecule SMILES: CC1C(CO)C2COC12
Rotational constants A, B, C (GHz): 2.58762, 1.37228, 1.12474
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1168.3989
Zero-point vibrational energy (Hartree): 0.182558
Internal energy at 0 K (Hartree): -424.182757
Internal energy at 298.15 K (Hartree): -424.173744
Enthalpy at 298.15 K (Hartree): -424.1728
Free energy at 298.15 K (Hartree): -424.216729
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1959.6597787711
Atomization energy at 298.15 K (kcal/mol): -1972.668040341
Atomization enthalpy at 298.15 K (kcal/mol): -1984.522940369
Atomization free energy at 298.15 K (kcal/mol): -1818.095630898