Molecule SMILES: CC1OC2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.4603, 1.96175, 1.44004
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 965.8287
Zero-point vibrational energy (Hartree): 0.159948
Internal energy at 0 K (Hartree): -423.024036
Internal energy at 298.15 K (Hartree): -423.016311
Enthalpy at 298.15 K (Hartree): -423.015367
Free energy at 298.15 K (Hartree): -423.055517
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1860.4035426961
Atomization energy at 298.15 K (kcal/mol): -1872.44293037
Atomization enthalpy at 298.15 K (kcal/mol): -1883.1118383881
Atomization free energy at 298.15 K (kcal/mol): -1730.6472316761