Molecule SMILES: CC1(C)C2OC1C=C2
Rotational constants A, B, C (GHz): 3.35631, 2.29951, 1.84484
Dipole moment mu (Debye): 1.8022
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 800.7802
Zero-point vibrational energy (Hartree): 0.153406
Internal energy at 0 K (Hartree): -347.757901
Internal energy at 298.15 K (Hartree): -347.750744
Enthalpy at 298.15 K (Hartree): -347.7498
Free energy at 298.15 K (Hartree): -347.788536
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1733.925338692
Atomization energy at 298.15 K (kcal/mol): -1745.432598734
Atomization enthalpy at 298.15 K (kcal/mol): -1755.509138256
Atomization free energy at 298.15 K (kcal/mol): -1613.0212971351