Molecule SMILES: CCC1COC1(C)CO
Rotational constants A, B, C (GHz): 3.11259, 0.97222, 0.90642
Dipole moment mu (Debye): 2.605
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1434.4282
Zero-point vibrational energy (Hartree): 0.204221
Internal energy at 0 K (Hartree): -425.416534
Internal energy at 298.15 K (Hartree): -425.406213
Enthalpy at 298.15 K (Hartree): -425.405268
Free energy at 298.15 K (Hartree): -425.451957
Heat capacity at 298.15 K (cal/mol K): 38.174
Atomization energy at 0 K (kcal/mol): -2106.0143303501
Atomization energy at 298.15 K (kcal/mol): -2119.978915636
Atomization enthalpy at 298.15 K (kcal/mol): -2133.019180165
Atomization free energy at 298.15 K (kcal/mol): -1951.989736264