Molecule SMILES: C1C2CC=C3CCC3C12
Rotational constants A, B, C (GHz): 2.89483, 1.6644, 1.23664
Dipole moment mu (Debye): 0.2235
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1072.8983
Zero-point vibrational energy (Hartree): 0.185752
Internal energy at 0 K (Hartree): -349.945908
Internal energy at 298.15 K (Hartree): -349.938599
Enthalpy at 298.15 K (Hartree): -349.937655
Free energy at 298.15 K (Hartree): -349.977294
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -2084.386605156
Atomization energy at 298.15 K (kcal/mol): -2098.4653970801
Atomization enthalpy at 298.15 K (kcal/mol): -2110.320297108
Atomization free energy at 298.15 K (kcal/mol): -1941.711766353