Molecule SMILES: COCC1(C)CC(C)O1
Rotational constants A, B, C (GHz): 2.79804, 0.98366, 0.8507
Dipole moment mu (Debye): 1.1876
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1499.4374
Zero-point vibrational energy (Hartree): 0.2029
Internal energy at 0 K (Hartree): -425.412647
Internal energy at 298.15 K (Hartree): -425.40207
Enthalpy at 298.15 K (Hartree): -425.401126
Free energy at 298.15 K (Hartree): -425.448676
Heat capacity at 298.15 K (cal/mol K): 38.353
Atomization energy at 0 K (kcal/mol): -2103.5752028671
Atomization energy at 298.15 K (kcal/mol): -2117.3791458491
Atomization enthalpy at 298.15 K (kcal/mol): -2130.420037887
Atomization free energy at 298.15 K (kcal/mol): -1949.9308792351