Molecule SMILES: CC(C)C1(CO)CO1
Rotational constants A, B, C (GHz): 3.27898, 1.51304, 1.2741
Dipole moment mu (Debye): 1.9715
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1047.4446
Zero-point vibrational energy (Hartree): 0.175519
Internal energy at 0 K (Hartree): -386.122311
Internal energy at 298.15 K (Hartree): -386.113276
Enthalpy at 298.15 K (Hartree): -386.112332
Free energy at 298.15 K (Hartree): -386.155634
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1825.5774207051
Atomization energy at 298.15 K (kcal/mol): -1837.682696824
Atomization enthalpy at 298.15 K (kcal/mol): -1848.945228356
Atomization free energy at 298.15 K (kcal/mol): -1692.7331378961