Molecule SMILES: CCC1(C)C2CC=CC12
Rotational constants A, B, C (GHz): 2.46255, 1.43667, 1.19956
Dipole moment mu (Debye): 0.1781
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1190.0398
Zero-point vibrational energy (Hartree): 0.206238
Internal energy at 0 K (Hartree): -351.162369
Internal energy at 298.15 K (Hartree): -351.153302
Enthalpy at 298.15 K (Hartree): -351.152358
Free energy at 298.15 K (Hartree): -351.195885
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -2219.8752108911
Atomization energy at 298.15 K (kcal/mol): -2234.6279474811
Atomization enthalpy at 298.15 K (kcal/mol): -2247.668839519
Atomization free energy at 298.15 K (kcal/mol): -2065.166004486