Molecule SMILES: CCC1(C)COC(C)O1
Rotational constants A, B, C (GHz): 2.70986, 1.18875, 1.04135
Dipole moment mu (Debye): 1.0273
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1311.1476
Zero-point vibrational energy (Hartree): 0.204004
Internal energy at 0 K (Hartree): -425.448778
Internal energy at 298.15 K (Hartree): -425.438601
Enthalpy at 298.15 K (Hartree): -425.437657
Free energy at 298.15 K (Hartree): -425.484222
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -2126.2477305461
Atomization energy at 298.15 K (kcal/mol): -2140.3026771281
Atomization enthalpy at 298.15 K (kcal/mol): -2153.343569166
Atomization free energy at 298.15 K (kcal/mol): -1972.236314149