Molecule SMILES: C1C2C1C1CCC2C=C1
Rotational constants A, B, C (GHz): 2.51252, 1.9109, 1.88328
Dipole moment mu (Debye): 0.2915
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 918.2875
Zero-point vibrational energy (Hartree): 0.187585
Internal energy at 0 K (Hartree): -349.961745
Internal energy at 298.15 K (Hartree): -349.955169
Enthalpy at 298.15 K (Hartree): -349.954225
Free energy at 298.15 K (Hartree): -349.992049
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -2094.3244651891
Atomization energy at 298.15 K (kcal/mol): -2108.8632212101
Atomization enthalpy at 298.15 K (kcal/mol): -2120.718121238
Atomization free energy at 298.15 K (kcal/mol): -1950.9706616481