Molecule SMILES: C1C2CC1C2
Rotational constants A, B, C (GHz): 7.20812, 7.20681, 6.22176
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 49.82
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): 0.1082
HOMO-LUMO gap (Hartree): 0.4056
Electronic spatial extent r2 (Bohr^2): 328.2069
Zero-point vibrational energy (Hartree): 0.116844
Internal energy at 0 K (Hartree): -195.158734
Internal energy at 298.15 K (Hartree): -195.154774
Enthalpy at 298.15 K (Hartree): -195.15383
Free energy at 298.15 K (Hartree): -195.185188
Heat capacity at 298.15 K (cal/mol K): 15.584
Atomization energy at 0 K (kcal/mol): -1206.50527921
Atomization energy at 298.15 K (kcal/mol): -1215.574666787
Atomization enthalpy at 298.15 K (kcal/mol): -1222.688108811
Atomization free energy at 298.15 K (kcal/mol): -1123.985963183