Molecule SMILES: COC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.35819, 1.20833, 1.01437
Dipole moment mu (Debye): 0.7523
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1231.5426
Zero-point vibrational energy (Hartree): 0.158231
Internal energy at 0 K (Hartree): -423.009101
Internal energy at 298.15 K (Hartree): -423.000555
Enthalpy at 298.15 K (Hartree): -422.999611
Free energy at 298.15 K (Hartree): -423.042573
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1851.031695781
Atomization energy at 298.15 K (kcal/mol): -1862.555898566
Atomization enthalpy at 298.15 K (kcal/mol): -1873.224806584
Atomization free energy at 298.15 K (kcal/mol): -1722.52475518