Molecule SMILES: COC12CC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.19943, 1.68876, 1.18369
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1074.9969
Zero-point vibrational energy (Hartree): 0.134295
Internal energy at 0 K (Hartree): -458.908343
Internal energy at 298.15 K (Hartree): -458.899672
Enthalpy at 298.15 K (Hartree): -458.898727
Free energy at 298.15 K (Hartree): -458.941788
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1651.4719111101
Atomization energy at 298.15 K (kcal/mol): -1661.1399422731
Atomization enthalpy at 298.15 K (kcal/mol): -1670.6222307721
Atomization free energy at 298.15 K (kcal/mol): -1536.0629658661