Molecule SMILES: CC12OC1C1(CO1)C2O
Rotational constants A, B, C (GHz): 2.92379, 1.43043, 1.22806
Dipole moment mu (Debye): 3.3135
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1066.3291
Zero-point vibrational energy (Hartree): 0.133676
Internal energy at 0 K (Hartree): -458.897076
Internal energy at 298.15 K (Hartree): -458.888695
Enthalpy at 298.15 K (Hartree): -458.887751
Free energy at 298.15 K (Hartree): -458.929885
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1644.4017672071
Atomization energy at 298.15 K (kcal/mol): -1654.25177598
Atomization enthalpy at 298.15 K (kcal/mol): -1663.734691988
Atomization free energy at 298.15 K (kcal/mol): -1528.5937262391