Molecule SMILES: C1C2C3C1C21C=CCC31
Rotational constants A, B, C (GHz): 3.86155, 1.65508, 1.41741
Dipole moment mu (Debye): 0.2152
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 958.701
Zero-point vibrational energy (Hartree): 0.161705
Internal energy at 0 K (Hartree): -348.661706
Internal energy at 298.15 K (Hartree): -348.655378
Enthalpy at 298.15 K (Hartree): -348.654434
Free energy at 298.15 K (Hartree): -348.691951
Heat capacity at 298.15 K (cal/mol K): 27.526
Atomization energy at 0 K (kcal/mol): -1906.389912252
Atomization energy at 298.15 K (kcal/mol): -1919.3071850171
Atomization enthalpy at 298.15 K (kcal/mol): -1929.976093035
Atomization free energy at 298.15 K (kcal/mol): -1776.3700474521