Molecule SMILES: CC12COC1C2C1CC1
Rotational constants A, B, C (GHz): 2.80054, 1.20077, 1.03036
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1272.9564
Zero-point vibrational energy (Hartree): 0.182139
Internal energy at 0 K (Hartree): -387.032473
Internal energy at 298.15 K (Hartree): -387.023724
Enthalpy at 298.15 K (Hartree): -387.02278
Free energy at 298.15 K (Hartree): -387.066268
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -2002.031068978
Atomization energy at 298.15 K (kcal/mol): -2015.205620433
Atomization enthalpy at 298.15 K (kcal/mol): -2027.060520461
Atomization free energy at 298.15 K (kcal/mol): -1860.611875684