Molecule SMILES: CC1C(O)C1C1CO1
Rotational constants A, B, C (GHz): 3.14532, 1.74985, 1.57577
Dipole moment mu (Debye): 2.707
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 909.6109
Zero-point vibrational energy (Hartree): 0.153222
Internal energy at 0 K (Hartree): -384.897035
Internal energy at 298.15 K (Hartree): -384.888911
Enthalpy at 298.15 K (Hartree): -384.887966
Free energy at 298.15 K (Hartree): -384.929665
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1684.5573231351
Atomization energy at 298.15 K (kcal/mol): -1695.457154465
Atomization enthalpy at 298.15 K (kcal/mol): -1705.533066478
Atomization free energy at 298.15 K (kcal/mol): -1564.649138361