Molecule SMILES: CC(C)(C)C1CCO1
Rotational constants A, B, C (GHz): 3.23919, 1.55194, 1.41385
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1034.3474
Zero-point vibrational energy (Hartree): 0.198724
Internal energy at 0 K (Hartree): -350.198604
Internal energy at 298.15 K (Hartree): -350.189293
Enthalpy at 298.15 K (Hartree): -350.188349
Free energy at 298.15 K (Hartree): -350.232148
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -2009.785197691
Atomization energy at 298.15 K (kcal/mol): -2023.4950143231
Atomization enthalpy at 298.15 K (kcal/mol): -2035.943537865
Atomization free energy at 298.15 K (kcal/mol): -1863.9646562711