Molecule SMILES: COC1(C)C2OCC12C
Rotational constants A, B, C (GHz): 2.28826, 1.65815, 1.20509
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1134.05
Zero-point vibrational energy (Hartree): 0.179883
Internal energy at 0 K (Hartree): -424.174181
Internal energy at 298.15 K (Hartree): -424.164442
Enthalpy at 298.15 K (Hartree): -424.163498
Free energy at 298.15 K (Hartree): -424.208157
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1954.278261587
Atomization energy at 298.15 K (kcal/mol): -1966.8309516231
Atomization enthalpy at 298.15 K (kcal/mol): -1978.685851651
Atomization free energy at 298.15 K (kcal/mol): -1812.7166237501