Molecule SMILES: CC1C2C3CC3CC12C
Rotational constants A, B, C (GHz): 2.29854, 1.66677, 1.30707
Dipole moment mu (Debye): 0.2186
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1122.8786
Zero-point vibrational energy (Hartree): 0.207239
Internal energy at 0 K (Hartree): -351.137621
Internal energy at 298.15 K (Hartree): -351.129068
Enthalpy at 298.15 K (Hartree): -351.128124
Free energy at 298.15 K (Hartree): -351.170012
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -2204.3456181591
Atomization energy at 298.15 K (kcal/mol): -2219.4208943751
Atomization enthalpy at 298.15 K (kcal/mol): -2232.461786413
Atomization free energy at 298.15 K (kcal/mol): -2048.930464129