Molecule SMILES: CCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.84921, 1.79726, 1.75075
Dipole moment mu (Debye): 0.1306
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3839
Electronic spatial extent r2 (Bohr^2): 827.7818
Zero-point vibrational energy (Hartree): 0.173231
Internal energy at 0 K (Hartree): -273.735646
Internal energy at 298.15 K (Hartree): -273.728917
Enthalpy at 298.15 K (Hartree): -273.727973
Free energy at 298.15 K (Hartree): -273.766326
Heat capacity at 298.15 K (cal/mol K): 26.266
Atomization energy at 0 K (kcal/mol): -1760.141409694
Atomization energy at 298.15 K (kcal/mol): -1772.8057963321
Atomization enthalpy at 298.15 K (kcal/mol): -1783.475959368
Atomization free energy at 298.15 K (kcal/mol): -1635.277786347