Molecule SMILES: CCC1C2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.55072, 1.39079, 1.14698
Dipole moment mu (Debye): 0.2487
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1221.1754
Zero-point vibrational energy (Hartree): 0.205946
Internal energy at 0 K (Hartree): -351.116979
Internal energy at 298.15 K (Hartree): -351.108145
Enthalpy at 298.15 K (Hartree): -351.107201
Free energy at 298.15 K (Hartree): -351.150208
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -2191.3925773811
Atomization energy at 298.15 K (kcal/mol): -2206.2915235681
Atomization enthalpy at 298.15 K (kcal/mol): -2219.332415606
Atomization free energy at 298.15 K (kcal/mol): -2036.5032758931