Molecule SMILES: CCC(C)(C)C1(CC1)O
Rotational constants A, B, C (GHz): 2.41127, 1.18088, 1.11177
Dipole moment mu (Debye): 1.3419
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1316.5149
Zero-point vibrational energy (Hartree): 0.22625
Internal energy at 0 K (Hartree): -389.482722
Internal energy at 298.15 K (Hartree): -389.471873
Enthalpy at 298.15 K (Hartree): -389.470929
Free energy at 298.15 K (Hartree): -389.51774
Heat capacity at 298.15 K (cal/mol K): 42.252
Atomization energy at 0 K (kcal/mol): -2283.8811288911
Atomization energy at 298.15 K (kcal/mol): -2299.2921224221
Atomization enthalpy at 298.15 K (kcal/mol): -2313.51900647
Atomization free energy at 298.15 K (kcal/mol): -2116.4874555601