Molecule SMILES: CC(C)CC1OCCO1
Rotational constants A, B, C (GHz): 3.69287, 0.82928, 0.80461
Dipole moment mu (Debye): 1.0556
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1585.8451
Zero-point vibrational energy (Hartree): 0.205157
Internal energy at 0 K (Hartree): -425.438541
Internal energy at 298.15 K (Hartree): -425.428465
Enthalpy at 298.15 K (Hartree): -425.427521
Free energy at 298.15 K (Hartree): -425.474924
Heat capacity at 298.15 K (cal/mol K): 36.235
Atomization energy at 0 K (kcal/mol): -2119.8239209131
Atomization energy at 298.15 K (kcal/mol): -2133.9422459041
Atomization enthalpy at 298.15 K (kcal/mol): -2146.9831379421
Atomization free energy at 298.15 K (kcal/mol): -1966.401735467