Molecule SMILES: CC12COC11CC2CC1
Rotational constants A, B, C (GHz): 2.56581, 1.94698, 1.53804
Dipole moment mu (Debye): 1.8966
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 968.9166
Zero-point vibrational energy (Hartree): 0.183957
Internal energy at 0 K (Hartree): -386.977538
Internal energy at 298.15 K (Hartree): -386.970213
Enthalpy at 298.15 K (Hartree): -386.969269
Free energy at 298.15 K (Hartree): -387.0085
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1967.558862063
Atomization energy at 298.15 K (kcal/mol): -1981.626986334
Atomization enthalpy at 298.15 K (kcal/mol): -1993.481886362
Atomization free energy at 298.15 K (kcal/mol): -1824.361935772