Molecule SMILES: CCC1C2CC1C2C
Rotational constants A, B, C (GHz): 3.53649, 1.43196, 1.22605
Dipole moment mu (Debye): 0.1039
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0973
HOMO-LUMO gap (Hartree): 0.3827
Electronic spatial extent r2 (Bohr^2): 1118.5426
Zero-point vibrational energy (Hartree): 0.201057
Internal energy at 0 K (Hartree): -313.023599
Internal energy at 298.15 K (Hartree): -313.015321
Enthalpy at 298.15 K (Hartree): -313.014377
Free energy at 298.15 K (Hartree): -313.05621
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -2036.643837909
Atomization energy at 298.15 K (kcal/mol): -2051.002498847
Atomization enthalpy at 298.15 K (kcal/mol): -2063.451022389
Atomization free energy at 298.15 K (kcal/mol): -1890.4938542641