Molecule SMILES: CC1C2CC2C1C
Rotational constants A, B, C (GHz): 3.24168, 2.98645, 2.05826
Dipole moment mu (Debye): 0.2861
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 738.463
Zero-point vibrational energy (Hartree): 0.172126
Internal energy at 0 K (Hartree): -273.760271
Internal energy at 298.15 K (Hartree): -273.75306
Enthalpy at 298.15 K (Hartree): -273.752116
Free energy at 298.15 K (Hartree): -273.790846
Heat capacity at 298.15 K (cal/mol K): 28.148
Atomization energy at 0 K (kcal/mol): -1775.593818819
Atomization energy at 298.15 K (kcal/mol): -1787.955746119
Atomization enthalpy at 298.15 K (kcal/mol): -1798.625909155
Atomization free energy at 298.15 K (kcal/mol): -1650.664307027