Molecule SMILES: CCC1C2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.19608, 1.32923, 1.11754
Dipole moment mu (Debye): 0.1763
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1302.8862
Zero-point vibrational energy (Hartree): 0.228121
Internal energy at 0 K (Hartree): -352.340166
Internal energy at 298.15 K (Hartree): -352.330229
Enthalpy at 298.15 K (Hartree): -352.329285
Free energy at 298.15 K (Hartree): -352.374294
Heat capacity at 298.15 K (cal/mol K): 38.965
Atomization energy at 0 K (kcal/mol): -2331.1018086501
Atomization energy at 298.15 K (kcal/mol): -2347.0857178981
Atomization enthalpy at 298.15 K (kcal/mol): -2361.312601946
Atomization free energy at 298.15 K (kcal/mol): -2163.4056759811