Molecule SMILES: C1CC2C3OC1C2C=C3
Rotational constants A, B, C (GHz): 3.37507, 1.77644, 1.7723
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 880.1374
Zero-point vibrational energy (Hartree): 0.163875
Internal energy at 0 K (Hartree): -385.901048
Internal energy at 298.15 K (Hartree): -385.894961
Enthalpy at 298.15 K (Hartree): -385.894017
Free energy at 298.15 K (Hartree): -385.931034
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1919.9033185671
Atomization energy at 298.15 K (kcal/mol): -1932.9711934921
Atomization enthalpy at 298.15 K (kcal/mol): -1943.64010151
Atomization free energy at 298.15 K (kcal/mol): -1789.4649052641