Molecule SMILES: COCC1CC(C)CO1
Rotational constants A, B, C (GHz): 3.67787, 0.8052, 0.70557
Dipole moment mu (Debye): 1.046
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1692.9942
Zero-point vibrational energy (Hartree): 0.205086
Internal energy at 0 K (Hartree): -425.427124
Internal energy at 298.15 K (Hartree): -425.416959
Enthalpy at 298.15 K (Hartree): -425.416015
Free energy at 298.15 K (Hartree): -425.463453
Heat capacity at 298.15 K (cal/mol K): 36.331
Atomization energy at 0 K (kcal/mol): -2112.6596506601
Atomization energy at 298.15 K (kcal/mol): -2126.7221273501
Atomization enthalpy at 298.15 K (kcal/mol): -2139.763019388
Atomization free energy at 298.15 K (kcal/mol): -1959.203579728