Molecule SMILES: OC1CC2=C(CCC2)C1
Rotational constants A, B, C (GHz): 3.4678, 1.19097, 0.99503
Dipole moment mu (Debye): 1.2886
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1256.234
Zero-point vibrational energy (Hartree): 0.184794
Internal energy at 0 K (Hartree): -387.119699
Internal energy at 298.15 K (Hartree): -387.111379
Enthalpy at 298.15 K (Hartree): -387.110435
Free energy at 298.15 K (Hartree): -387.152959
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -2056.7661690121
Atomization energy at 298.15 K (kcal/mol): -2070.2099218281
Atomization enthalpy at 298.15 K (kcal/mol): -2082.064821856
Atomization free energy at 298.15 K (kcal/mol): -1915.0112584031