Molecule SMILES: C1C2OCC=CCOC12
Rotational constants A, B, C (GHz): 2.44011, 1.8434, 1.21691
Dipole moment mu (Debye): 1.7218
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1045.4148
Zero-point vibrational energy (Hartree): 0.160409
Internal energy at 0 K (Hartree): -422.983273
Internal energy at 298.15 K (Hartree): -422.975519
Enthalpy at 298.15 K (Hartree): -422.974575
Free energy at 298.15 K (Hartree): -423.015598
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1834.8243933291
Atomization energy at 298.15 K (kcal/mol): -1846.8455832421
Atomization enthalpy at 298.15 K (kcal/mol): -1857.51449126
Atomization free energy at 298.15 K (kcal/mol): -1705.597699905