Molecule SMILES: CC1(C)CC1OCCO
Rotational constants A, B, C (GHz): 3.09814, 0.86699, 0.82218
Dipole moment mu (Debye): 1.9582
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1550.173
Zero-point vibrational energy (Hartree): 0.203297
Internal energy at 0 K (Hartree): -425.406275
Internal energy at 298.15 K (Hartree): -425.395664
Enthalpy at 298.15 K (Hartree): -425.39472
Free energy at 298.15 K (Hartree): -425.442199
Heat capacity at 298.15 K (cal/mol K): 39.151
Atomization energy at 0 K (kcal/mol): -2099.5767155191
Atomization energy at 298.15 K (kcal/mol): -2113.3593231951
Atomization enthalpy at 298.15 K (kcal/mol): -2126.4002152331
Atomization free energy at 298.15 K (kcal/mol): -1945.8665034421