Molecule SMILES: CC(C)(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.63194, 1.8273, 1.57854
Dipole moment mu (Debye): 1.6738
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 983.8126
Zero-point vibrational energy (Hartree): 0.197458
Internal energy at 0 K (Hartree): -350.198055
Internal energy at 298.15 K (Hartree): -350.188484
Enthalpy at 298.15 K (Hartree): -350.18754
Free energy at 298.15 K (Hartree): -350.231446
Heat capacity at 298.15 K (cal/mol K): 36.796
Atomization energy at 0 K (kcal/mol): -2009.4406952501
Atomization energy at 298.15 K (kcal/mol): -2022.9873595421
Atomization enthalpy at 298.15 K (kcal/mol): -2035.435883084
Atomization free energy at 298.15 K (kcal/mol): -1863.5241449531