Molecule SMILES: CC1(O)CC2OC1C=C2
Rotational constants A, B, C (GHz): 2.80516, 1.7142, 1.52977
Dipole moment mu (Debye): 2.8476
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 955.16
Zero-point vibrational energy (Hartree): 0.159774
Internal energy at 0 K (Hartree): -423.021856
Internal energy at 298.15 K (Hartree): -423.014159
Enthalpy at 298.15 K (Hartree): -423.013215
Free energy at 298.15 K (Hartree): -423.053341
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1859.0355730761
Atomization energy at 298.15 K (kcal/mol): -1871.0925310021
Atomization enthalpy at 298.15 K (kcal/mol): -1881.76143902
Atomization free energy at 298.15 K (kcal/mol): -1729.281772092