Molecule SMILES: CC1C=C(C)C2OC12
Rotational constants A, B, C (GHz): 3.5836, 1.84432, 1.40802
Dipole moment mu (Debye): 1.7401
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 939.6372
Zero-point vibrational energy (Hartree): 0.153605
Internal energy at 0 K (Hartree): -347.802188
Internal energy at 298.15 K (Hartree): -347.794527
Enthalpy at 298.15 K (Hartree): -347.793583
Free energy at 298.15 K (Hartree): -347.833781
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1761.7158297751
Atomization energy at 298.15 K (kcal/mol): -1772.9068252811
Atomization enthalpy at 298.15 K (kcal/mol): -1782.983364803
Atomization free energy at 298.15 K (kcal/mol): -1641.41294184