Molecule SMILES: C1CC2OC2C=C1
Rotational constants A, B, C (GHz): 4.12908, 3.37786, 2.25856
Dipole moment mu (Debye): 1.7624
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 617.9869
Zero-point vibrational energy (Hartree): 0.127322
Internal energy at 0 K (Hartree): -308.51439
Internal energy at 298.15 K (Hartree): -308.508741
Enthalpy at 298.15 K (Hartree): -308.507797
Free energy at 298.15 K (Hartree): -308.54353
Heat capacity at 298.15 K (cal/mol K): 22.359
Atomization energy at 0 K (kcal/mol): -1485.310665455
Atomization energy at 298.15 K (kcal/mol): -1495.097923328
Atomization enthalpy at 298.15 K (kcal/mol): -1503.396102344
Atomization free energy at 298.15 K (kcal/mol): -1385.96657812