Molecule SMILES: CC12CC3CCC1CC23
Rotational constants A, B, C (GHz): 2.60098, 1.78093, 1.57349
Dipole moment mu (Debye): 0.0519
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1012.3551
Zero-point vibrational energy (Hartree): 0.209172
Internal energy at 0 K (Hartree): -351.149864
Internal energy at 298.15 K (Hartree): -351.142429
Enthalpy at 298.15 K (Hartree): -351.141485
Free energy at 298.15 K (Hartree): -351.180934
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -2212.028210846
Atomization energy at 298.15 K (kcal/mol): -2227.8050421241
Atomization enthalpy at 298.15 K (kcal/mol): -2240.845934162
Atomization free energy at 298.15 K (kcal/mol): -2055.784117427