Molecule SMILES: CC(C)(C)CC1(C)CO1
Rotational constants A, B, C (GHz): 2.61321, 1.07886, 0.98667
Dipole moment mu (Debye): 1.67
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1397.9529
Zero-point vibrational energy (Hartree): 0.225726
Internal energy at 0 K (Hartree): -389.484822
Internal energy at 298.15 K (Hartree): -389.473931
Enthalpy at 298.15 K (Hartree): -389.472987
Free energy at 298.15 K (Hartree): -389.520205
Heat capacity at 298.15 K (cal/mol K): 41.638
Atomization energy at 0 K (kcal/mol): -2285.1988977911
Atomization energy at 298.15 K (kcal/mol): -2300.5835359441
Atomization enthalpy at 298.15 K (kcal/mol): -2314.810419992
Atomization free energy at 298.15 K (kcal/mol): -2118.034265245