Molecule SMILES: CC1OCOC1CO
Rotational constants A, B, C (GHz): 2.92234, 1.8468, 1.27868
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 972.9188
Zero-point vibrational energy (Hartree): 0.154141
Internal energy at 0 K (Hartree): -422.073669
Internal energy at 298.15 K (Hartree): -422.065537
Enthalpy at 298.15 K (Hartree): -422.064593
Free energy at 298.15 K (Hartree): -422.106391
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1658.7208950781
Atomization energy at 298.15 K (kcal/mol): -1669.6150788271
Atomization enthalpy at 298.15 K (kcal/mol): -1679.691618349
Atomization free energy at 298.15 K (kcal/mol): -1538.61441746