Molecule SMILES: C1C2C=CC3CCC12C3
Rotational constants A, B, C (GHz): 2.39379, 2.16347, 1.55449
Dipole moment mu (Debye): 0.2687
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 953.1885
Zero-point vibrational energy (Hartree): 0.186972
Internal energy at 0 K (Hartree): -349.946557
Internal energy at 298.15 K (Hartree): -349.939798
Enthalpy at 298.15 K (Hartree): -349.938854
Free energy at 298.15 K (Hartree): -349.977071
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -2084.793858497
Atomization energy at 298.15 K (kcal/mol): -2099.2177803711
Atomization enthalpy at 298.15 K (kcal/mol): -2111.072680399
Atomization free energy at 298.15 K (kcal/mol): -1941.5718318461