Molecule SMILES: CC(C)(C1CC1)OC
Rotational constants A, B, C (GHz): 3.36094, 1.41388, 1.3165
Dipole moment mu (Debye): 1.0249
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1088.9773
Zero-point vibrational energy (Hartree): 0.197657
Internal energy at 0 K (Hartree): -350.184708
Internal energy at 298.15 K (Hartree): -350.174949
Enthalpy at 298.15 K (Hartree): -350.174005
Free energy at 298.15 K (Hartree): -350.219088
Heat capacity at 298.15 K (cal/mol K): 36.273
Atomization energy at 0 K (kcal/mol): -2001.065332627
Atomization energy at 298.15 K (kcal/mol): -2014.494025227
Atomization enthalpy at 298.15 K (kcal/mol): -2026.942548769
Atomization free energy at 298.15 K (kcal/mol): -1855.769388731