Molecule SMILES: CC(C)C1(C)CO1
Rotational constants A, B, C (GHz): 3.48107, 2.38418, 1.82194
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 801.5285
Zero-point vibrational energy (Hartree): 0.169765
Internal energy at 0 K (Hartree): -310.91014
Internal energy at 298.15 K (Hartree): -310.901848
Enthalpy at 298.15 K (Hartree): -310.900904
Free energy at 298.15 K (Hartree): -310.942327
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1732.9621123771
Atomization energy at 298.15 K (kcal/mol): -1744.645074939
Atomization enthalpy at 298.15 K (kcal/mol): -1755.315237975
Atomization free energy at 298.15 K (kcal/mol): -1608.788121421