Molecule SMILES: C1C2C=CC11C=CCC21
Rotational constants A, B, C (GHz): 3.55279, 1.72527, 1.48381
Dipole moment mu (Debye): 0.2695
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 936.7429
Zero-point vibrational energy (Hartree): 0.162517
Internal energy at 0 K (Hartree): -348.714249
Internal energy at 298.15 K (Hartree): -348.707943
Enthalpy at 298.15 K (Hartree): -348.706999
Free energy at 298.15 K (Hartree): -348.744331
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1939.361117639
Atomization energy at 298.15 K (kcal/mol): -1952.2921956021
Atomization enthalpy at 298.15 K (kcal/mol): -1962.96110362
Atomization free energy at 298.15 K (kcal/mol): -1809.238968872