Molecule SMILES: C1OC1C1CC2OC2C1
Rotational constants A, B, C (GHz): 3.59985, 1.16035, 1.09153
Dipole moment mu (Debye): 2.6407
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 1168.9335
Zero-point vibrational energy (Hartree): 0.160388
Internal energy at 0 K (Hartree): -422.997079
Internal energy at 298.15 K (Hartree): -422.989407
Enthalpy at 298.15 K (Hartree): -422.988462
Free energy at 298.15 K (Hartree): -423.029624
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1843.4877825831
Atomization energy at 298.15 K (kcal/mol): -1855.5604282341
Atomization enthalpy at 298.15 K (kcal/mol): -1866.2287087431
Atomization free energy at 298.15 K (kcal/mol): -1714.3991411391