Molecule SMILES: CC1CC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.02292, 1.51273, 1.27742
Dipole moment mu (Debye): 0.093
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 1108.3985
Zero-point vibrational energy (Hartree): 0.208684
Internal energy at 0 K (Hartree): -351.117787
Internal energy at 298.15 K (Hartree): -351.110179
Enthalpy at 298.15 K (Hartree): -351.109235
Free energy at 298.15 K (Hartree): -351.149271
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -2191.8996046531
Atomization energy at 298.15 K (kcal/mol): -2207.5678768741
Atomization enthalpy at 298.15 K (kcal/mol): -2220.608768912
Atomization free energy at 298.15 K (kcal/mol): -2035.9152999601