Molecule SMILES: CC1(CCO1)C1COC1
Rotational constants A, B, C (GHz): 2.80954, 1.31847, 1.12884
Dipole moment mu (Debye): 3.122
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1176.3206
Zero-point vibrational energy (Hartree): 0.182101
Internal energy at 0 K (Hartree): -424.188027
Internal energy at 298.15 K (Hartree): -424.179049
Enthalpy at 298.15 K (Hartree): -424.178104
Free energy at 298.15 K (Hartree): -424.222191
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1962.966751201
Atomization energy at 298.15 K (kcal/mol): -1975.9969755861
Atomization enthalpy at 298.15 K (kcal/mol): -1987.8512481051
Atomization free energy at 298.15 K (kcal/mol): -1821.523085056