Molecule SMILES: CC(C)C1OC1CO
Rotational constants A, B, C (GHz): 3.79584, 1.12296, 1.00436
Dipole moment mu (Debye): 2.07
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1245.3896
Zero-point vibrational energy (Hartree): 0.174905
Internal energy at 0 K (Hartree): -386.121737
Internal energy at 298.15 K (Hartree): -386.11218
Enthalpy at 298.15 K (Hartree): -386.111236
Free energy at 298.15 K (Hartree): -386.156661
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1825.2172305391
Atomization energy at 298.15 K (kcal/mol): -1836.9949469601
Atomization enthalpy at 298.15 K (kcal/mol): -1848.257478492
Atomization free energy at 298.15 K (kcal/mol): -1693.377589639