Molecule SMILES: CC1(CO1)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.87646, 1.21263, 0.9591
Dipole moment mu (Debye): 1.6741
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1285.005
Zero-point vibrational energy (Hartree): 0.181004
Internal energy at 0 K (Hartree): -424.193211
Internal energy at 298.15 K (Hartree): -424.183782
Enthalpy at 298.15 K (Hartree): -424.182838
Free energy at 298.15 K (Hartree): -424.22752
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1966.2197578571
Atomization energy at 298.15 K (kcal/mol): -1978.966975683
Atomization enthalpy at 298.15 K (kcal/mol): -1990.821875711
Atomization free energy at 298.15 K (kcal/mol): -1824.867080517