Molecule SMILES: CC(C1CO1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.86694, 1.12491, 1.07992
Dipole moment mu (Debye): 2.1252
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1254.1791
Zero-point vibrational energy (Hartree): 0.180241
Internal energy at 0 K (Hartree): -424.187134
Internal energy at 298.15 K (Hartree): -424.177477
Enthalpy at 298.15 K (Hartree): -424.176533
Free energy at 298.15 K (Hartree): -424.221705
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -1962.4063856641
Atomization energy at 298.15 K (kcal/mol): -1975.010531438
Atomization enthalpy at 298.15 K (kcal/mol): -1986.865431466
Atomization free energy at 298.15 K (kcal/mol): -1821.218115682