Molecule SMILES: ON=C1C2CC1CCC2
Rotational constants A, B, C (GHz): 2.81761, 1.33129, 1.24629
Dipole moment mu (Debye): 1.1378
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1120.2587
Zero-point vibrational energy (Hartree): 0.173463
Internal energy at 0 K (Hartree): -403.106723
Internal energy at 298.15 K (Hartree): -403.098838
Enthalpy at 298.15 K (Hartree): -403.097894
Free energy at 298.15 K (Hartree): -403.13895
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1900.019440884
Atomization energy at 298.15 K (kcal/mol): -1912.846979862
Atomization enthalpy at 298.15 K (kcal/mol): -1924.108883885
Atomization free energy at 298.15 K (kcal/mol): -1763.9936874451