Molecule SMILES: COC(C)CC1(C)CO1
Rotational constants A, B, C (GHz): 2.64244, 0.98981, 0.84384
Dipole moment mu (Debye): 2.6489
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1491.483
Zero-point vibrational energy (Hartree): 0.202237
Internal energy at 0 K (Hartree): -425.404949
Internal energy at 298.15 K (Hartree): -425.394053
Enthalpy at 298.15 K (Hartree): -425.393109
Free energy at 298.15 K (Hartree): -425.441632
Heat capacity at 298.15 K (cal/mol K): 39.228
Atomization energy at 0 K (kcal/mol): -2098.7446385851
Atomization energy at 298.15 K (kcal/mol): -2112.3484061961
Atomization enthalpy at 298.15 K (kcal/mol): -2125.389298234
Atomization free energy at 298.15 K (kcal/mol): -1945.5107058391