Molecule SMILES: C1CC2C3OC3CC2=C1
Rotational constants A, B, C (GHz): 3.34944, 1.58688, 1.26306
Dipole moment mu (Debye): 1.662
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1026.7396
Zero-point vibrational energy (Hartree): 0.162104
Internal energy at 0 K (Hartree): -385.896353
Internal energy at 298.15 K (Hartree): -385.889455
Enthalpy at 298.15 K (Hartree): -385.88851
Free energy at 298.15 K (Hartree): -385.927511
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1916.957163812
Atomization energy at 298.15 K (kcal/mol): -1929.5161289381
Atomization enthalpy at 298.15 K (kcal/mol): -1940.184409447
Atomization free energy at 298.15 K (kcal/mol): -1787.254191057