Molecule SMILES: OC1CCC2CC2C=C1
Rotational constants A, B, C (GHz): 3.1143, 1.30814, 1.03356
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1198.9477
Zero-point vibrational energy (Hartree): 0.184534
Internal energy at 0 K (Hartree): -387.082681
Internal energy at 298.15 K (Hartree): -387.074537
Enthalpy at 298.15 K (Hartree): -387.073593
Free energy at 298.15 K (Hartree): -387.114886
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -2033.53704085
Atomization energy at 298.15 K (kcal/mol): -2047.0912352501
Atomization enthalpy at 298.15 K (kcal/mol): -2058.946135278
Atomization free energy at 298.15 K (kcal/mol): -1891.120108246