Molecule SMILES: CCC1OCC(C)C1O
Rotational constants A, B, C (GHz): 3.26384, 1.08387, 0.91158
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1390.4687
Zero-point vibrational energy (Hartree): 0.205137
Internal energy at 0 K (Hartree): -425.440126
Internal energy at 298.15 K (Hartree): -425.430002
Enthalpy at 298.15 K (Hartree): -425.429058
Free energy at 298.15 K (Hartree): -425.475154
Heat capacity at 298.15 K (cal/mol K): 37.491
Atomization energy at 0 K (kcal/mol): -2120.8185226781
Atomization energy at 298.15 K (kcal/mol): -2134.906727237
Atomization enthalpy at 298.15 K (kcal/mol): -2147.947619275
Atomization free energy at 298.15 K (kcal/mol): -1966.546062537