Molecule SMILES: CCC1(COC1)C(C)O
Rotational constants A, B, C (GHz): 2.0597, 1.44871, 1.05626
Dipole moment mu (Debye): 2.2871
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1267.0784
Zero-point vibrational energy (Hartree): 0.203949
Internal energy at 0 K (Hartree): -425.403359
Internal energy at 298.15 K (Hartree): -425.392945
Enthalpy at 298.15 K (Hartree): -425.392001
Free energy at 298.15 K (Hartree): -425.438935
Heat capacity at 298.15 K (cal/mol K): 38.433
Atomization energy at 0 K (kcal/mol): -2097.7468992751
Atomization energy at 298.15 K (kcal/mol): -2111.653126224
Atomization enthalpy at 298.15 K (kcal/mol): -2124.694018262
Atomization free energy at 298.15 K (kcal/mol): -1943.818314066