Molecule SMILES: COC1C(O)C1C(C)C
Rotational constants A, B, C (GHz): 1.9478, 1.36467, 0.96343
Dipole moment mu (Debye): 2.3953
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1353.6797
Zero-point vibrational energy (Hartree): 0.203028
Internal energy at 0 K (Hartree): -425.39814
Internal energy at 298.15 K (Hartree): -425.387302
Enthalpy at 298.15 K (Hartree): -425.386358
Free energy at 298.15 K (Hartree): -425.434007
Heat capacity at 298.15 K (cal/mol K): 39.563
Atomization energy at 0 K (kcal/mol): -2094.4719298041
Atomization energy at 298.15 K (kcal/mol): -2108.112092937
Atomization enthalpy at 298.15 K (kcal/mol): -2121.152984975
Atomization free energy at 298.15 K (kcal/mol): -1940.725949714