Molecule SMILES: COC1C2OC2C=C1C
Rotational constants A, B, C (GHz): 2.164, 1.77224, 1.0824
Dipole moment mu (Debye): 2.2436
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1148.1255
Zero-point vibrational energy (Hartree): 0.157969
Internal energy at 0 K (Hartree): -423.000668
Internal energy at 298.15 K (Hartree): -422.991863
Enthalpy at 298.15 K (Hartree): -422.990918
Free energy at 298.15 K (Hartree): -423.034342
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1845.7399123841
Atomization energy at 298.15 K (kcal/mol): -1857.101590338
Atomization enthalpy at 298.15 K (kcal/mol): -1867.769870847
Atomization free energy at 298.15 K (kcal/mol): -1717.359728601