Molecule SMILES: C1CC2OC(O1)C=C2
Rotational constants A, B, C (GHz): 3.11046, 2.77112, 2.26476
Dipole moment mu (Debye): 2.2448
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 694.8175
Zero-point vibrational energy (Hartree): 0.133897
Internal energy at 0 K (Hartree): -383.740073
Internal energy at 298.15 K (Hartree): -383.734366
Enthalpy at 298.15 K (Hartree): -383.733422
Free energy at 298.15 K (Hartree): -383.7695
Heat capacity at 298.15 K (cal/mol K): 23.805
Atomization energy at 0 K (kcal/mol): -1586.4048753911
Atomization energy at 298.15 K (kcal/mol): -1597.044290486
Atomization enthalpy at 298.15 K (kcal/mol): -1605.9348379981
Atomization free energy at 298.15 K (kcal/mol): -1477.857741062