Molecule SMILES: COC1CC1(C)OC=O
Rotational constants A, B, C (GHz): 3.62247, 0.84842, 0.8419
Dipole moment mu (Debye): 3.3081
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1451.9054
Zero-point vibrational energy (Hartree): 0.155552
Internal energy at 0 K (Hartree): -460.15736
Internal energy at 298.15 K (Hartree): -460.147363
Enthalpy at 298.15 K (Hartree): -460.146419
Free energy at 298.15 K (Hartree): -460.192561
Heat capacity at 298.15 K (cal/mol K): 35.347
Atomization energy at 0 K (kcal/mol): -1807.3896998491
Atomization energy at 298.15 K (kcal/mol): -1818.002759566
Atomization enthalpy at 298.15 K (kcal/mol): -1828.671667584
Atomization free energy at 298.15 K (kcal/mol): -1679.711698637