Molecule SMILES: CC1CC1(C)OCCO
Rotational constants A, B, C (GHz): 3.13268, 0.87623, 0.77151
Dipole moment mu (Debye): 2.1782
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1590.3331
Zero-point vibrational energy (Hartree): 0.203126
Internal energy at 0 K (Hartree): -425.407071
Internal energy at 298.15 K (Hartree): -425.39635
Enthalpy at 298.15 K (Hartree): -425.395405
Free energy at 298.15 K (Hartree): -425.443387
Heat capacity at 298.15 K (cal/mol K): 39.348
Atomization energy at 0 K (kcal/mol): -2100.076212683
Atomization energy at 298.15 K (kcal/mol): -2113.7897943691
Atomization enthalpy at 298.15 K (kcal/mol): -2126.830058898
Atomization free energy at 298.15 K (kcal/mol): -1946.611984134