Molecule SMILES: CC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 3.82247, 2.04489, 1.94171
Dipole moment mu (Debye): 1.6774
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 799.3187
Zero-point vibrational energy (Hartree): 0.169606
Internal energy at 0 K (Hartree): -310.906738
Internal energy at 298.15 K (Hartree): -310.898496
Enthalpy at 298.15 K (Hartree): -310.897552
Free energy at 298.15 K (Hartree): -310.938503
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1730.8273267591
Atomization energy at 298.15 K (kcal/mol): -1742.5416647711
Atomization enthalpy at 298.15 K (kcal/mol): -1753.211827807
Atomization free energy at 298.15 K (kcal/mol): -1606.3885270051