Molecule SMILES: CC(C)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.81023, 1.62584, 1.26266
Dipole moment mu (Debye): 2.2642
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1050.4324
Zero-point vibrational energy (Hartree): 0.174969
Internal energy at 0 K (Hartree): -386.120858
Internal energy at 298.15 K (Hartree): -386.111448
Enthalpy at 298.15 K (Hartree): -386.110504
Free energy at 298.15 K (Hartree): -386.154699
Heat capacity at 298.15 K (cal/mol K): 34.951
Atomization energy at 0 K (kcal/mol): -1824.6656501281
Atomization energy at 298.15 K (kcal/mol): -1836.5356103721
Atomization enthalpy at 298.15 K (kcal/mol): -1847.798141904
Atomization free energy at 298.15 K (kcal/mol): -1692.1464169811