Molecule SMILES: CC12CC3C1C=CC23C
Rotational constants A, B, C (GHz): 2.0813, 1.99846, 1.70891
Dipole moment mu (Debye): 0.2579
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 985.9572
Zero-point vibrational energy (Hartree): 0.182525
Internal energy at 0 K (Hartree): -349.914062
Internal energy at 298.15 K (Hartree): -349.906024
Enthalpy at 298.15 K (Hartree): -349.90508
Free energy at 298.15 K (Hartree): -349.945785
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -2064.402953542
Atomization energy at 298.15 K (kcal/mol): -2078.0242914051
Atomization enthalpy at 298.15 K (kcal/mol): -2089.879191433
Atomization free energy at 298.15 K (kcal/mol): -1921.9395852721