Molecule SMILES: CC(C)C1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.0571, 1.23801, 1.00854
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1388.5438
Zero-point vibrational energy (Hartree): 0.225723
Internal energy at 0 K (Hartree): -389.489372
Internal energy at 298.15 K (Hartree): -389.477971
Enthalpy at 298.15 K (Hartree): -389.477027
Free energy at 298.15 K (Hartree): -389.525169
Heat capacity at 298.15 K (cal/mol K): 42.598
Atomization energy at 0 K (kcal/mol): -2288.0540637411
Atomization energy at 298.15 K (kcal/mol): -2303.1186723041
Atomization enthalpy at 298.15 K (kcal/mol): -2317.345556352
Atomization free energy at 298.15 K (kcal/mol): -2121.1492199211