Molecule SMILES: C1CC12COCOC2=O
Rotational constants A, B, C (GHz): 2.58908, 1.75879, 1.17904
Dipole moment mu (Debye): 3.5308
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1032.6545
Zero-point vibrational energy (Hartree): 0.137412
Internal energy at 0 K (Hartree): -458.985758
Internal energy at 298.15 K (Hartree): -458.978178
Enthalpy at 298.15 K (Hartree): -458.977234
Free energy at 298.15 K (Hartree): -459.018164
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1700.050520345
Atomization energy at 298.15 K (kcal/mol): -1710.4031638271
Atomization enthalpy at 298.15 K (kcal/mol): -1719.886079835
Atomization free energy at 298.15 K (kcal/mol): -1583.98959325