Molecule SMILES: COCC(C)CO
Rotational constants A, B, C (GHz): 6.56616, 1.16957, 1.05454
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1134.6836
Zero-point vibrational energy (Hartree): 0.169225
Internal energy at 0 K (Hartree): -348.040439
Internal energy at 298.15 K (Hartree): -348.031116
Enthalpy at 298.15 K (Hartree): -348.030172
Free energy at 298.15 K (Hartree): -348.074454
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1678.050054805
Atomization energy at 298.15 K (kcal/mol): -1689.085428079
Atomization enthalpy at 298.15 K (kcal/mol): -1699.755591115
Atomization free energy at 298.15 K (kcal/mol): -1554.767126629