Molecule SMILES: CC1C2C1C1C=CCC21
Rotational constants A, B, C (GHz): 3.19859, 1.33554, 1.30338
Dipole moment mu (Debye): 0.1583
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1114.1264
Zero-point vibrational energy (Hartree): 0.184712
Internal energy at 0 K (Hartree): -349.938321
Internal energy at 298.15 K (Hartree): -349.93073
Enthalpy at 298.15 K (Hartree): -349.929786
Free energy at 298.15 K (Hartree): -349.969994
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -2079.625694373
Atomization energy at 298.15 K (kcal/mol): -2093.5275287591
Atomization enthalpy at 298.15 K (kcal/mol): -2105.382428787
Atomization free energy at 298.15 K (kcal/mol): -1937.130950653