Molecule SMILES: COC1(C)C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.01928, 1.41446, 1.18667
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1237.3705
Zero-point vibrational energy (Hartree): 0.20127
Internal energy at 0 K (Hartree): -425.407805
Internal energy at 298.15 K (Hartree): -425.396495
Enthalpy at 298.15 K (Hartree): -425.395551
Free energy at 298.15 K (Hartree): -425.443073
Heat capacity at 298.15 K (cal/mol K): 41.729
Atomization energy at 0 K (kcal/mol): -2100.5368042891
Atomization energy at 298.15 K (kcal/mol): -2113.8807831741
Atomization enthalpy at 298.15 K (kcal/mol): -2126.921675212
Atomization free energy at 298.15 K (kcal/mol): -1946.4149463081