Molecule SMILES: COC1COCC(C)C1
Rotational constants A, B, C (GHz): 2.97102, 1.04211, 0.82045
Dipole moment mu (Debye): 0.6206
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1474.9115
Zero-point vibrational energy (Hartree): 0.205958
Internal energy at 0 K (Hartree): -425.429698
Internal energy at 298.15 K (Hartree): -425.420058
Enthalpy at 298.15 K (Hartree): -425.419114
Free energy at 298.15 K (Hartree): -425.464201
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -2114.274858826
Atomization energy at 298.15 K (kcal/mol): -2128.666777741
Atomization enthalpy at 298.15 K (kcal/mol): -2141.707669779
Atomization free energy at 298.15 K (kcal/mol): -1959.6729564601