Molecule SMILES: CC1C2OCOC12C
Rotational constants A, B, C (GHz): 2.54283, 2.45407, 1.75018
Dipole moment mu (Debye): 1.2605
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 850.1102
Zero-point vibrational energy (Hartree): 0.153127
Internal energy at 0 K (Hartree): -384.92464
Internal energy at 298.15 K (Hartree): -384.916695
Enthalpy at 298.15 K (Hartree): -384.915751
Free energy at 298.15 K (Hartree): -384.956677
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1701.8797090801
Atomization energy at 298.15 K (kcal/mol): -1712.891864521
Atomization enthalpy at 298.15 K (kcal/mol): -1722.968404043
Atomization free energy at 298.15 K (kcal/mol): -1581.599411469