Molecule SMILES: CC12CC3CC1CC23C
Rotational constants A, B, C (GHz): 2.08413, 1.91544, 1.70104
Dipole moment mu (Debye): 0.1778
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1019.8065
Zero-point vibrational energy (Hartree): 0.207294
Internal energy at 0 K (Hartree): -351.141026
Internal energy at 298.15 K (Hartree): -351.13293
Enthalpy at 298.15 K (Hartree): -351.131986
Free energy at 298.15 K (Hartree): -351.172761
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -2206.4822863041
Atomization energy at 298.15 K (kcal/mol): -2221.8443341331
Atomization enthalpy at 298.15 K (kcal/mol): -2234.885226171
Atomization free energy at 298.15 K (kcal/mol): -2050.65548637