Molecule SMILES: C1CC2C3OC3C=C2C1
Rotational constants A, B, C (GHz): 3.47365, 1.53467, 1.22034
Dipole moment mu (Debye): 1.8723
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1044.2161
Zero-point vibrational energy (Hartree): 0.162242
Internal energy at 0 K (Hartree): -385.889427
Internal energy at 298.15 K (Hartree): -385.882443
Enthalpy at 298.15 K (Hartree): -385.881499
Free energy at 298.15 K (Hartree): -385.920853
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1912.6110364781
Atomization energy at 298.15 K (kcal/mol): -1925.1160358301
Atomization enthalpy at 298.15 K (kcal/mol): -1935.784943848
Atomization free energy at 298.15 K (kcal/mol): -1783.0762361351