Molecule SMILES: C1C2C=CC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.32155, 1.41137, 1.2439
Dipole moment mu (Debye): 0.19
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1099.9607
Zero-point vibrational energy (Hartree): 0.184761
Internal energy at 0 K (Hartree): -349.94187
Internal energy at 298.15 K (Hartree): -349.934351
Enthalpy at 298.15 K (Hartree): -349.933407
Free energy at 298.15 K (Hartree): -349.973636
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -2081.852723814
Atomization energy at 298.15 K (kcal/mol): -2095.7997388481
Atomization enthalpy at 298.15 K (kcal/mol): -2107.654638876
Atomization free energy at 298.15 K (kcal/mol): -1939.4163384311