Molecule SMILES: CC1C2CC2CC2CC12
Rotational constants A, B, C (GHz): 2.39057, 1.76072, 1.27618
Dipole moment mu (Debye): 0.32
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1096.0146
Zero-point vibrational energy (Hartree): 0.208775
Internal energy at 0 K (Hartree): -351.138672
Internal energy at 298.15 K (Hartree): -351.130707
Enthalpy at 298.15 K (Hartree): -351.129763
Free energy at 298.15 K (Hartree): -351.170655
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -2205.005130118
Atomization energy at 298.15 K (kcal/mol): -2220.4493816261
Atomization enthalpy at 298.15 K (kcal/mol): -2233.490273664
Atomization free energy at 298.15 K (kcal/mol): -2049.3339524161