Molecule SMILES: COCC1=CCOC1C
Rotational constants A, B, C (GHz): 3.19361, 0.9522, 0.76937
Dipole moment mu (Debye): 2.1015
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1526.9923
Zero-point vibrational energy (Hartree): 0.180804
Internal energy at 0 K (Hartree): -424.221164
Internal energy at 298.15 K (Hartree): -424.211275
Enthalpy at 298.15 K (Hartree): -424.210331
Free energy at 298.15 K (Hartree): -424.256765
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -1983.7605169341
Atomization energy at 298.15 K (kcal/mol): -1996.2190806201
Atomization enthalpy at 298.15 K (kcal/mol): -2008.073980648
Atomization free energy at 298.15 K (kcal/mol): -1843.2185812221