Molecule SMILES: CCC1C2CC1(C)CC2
Rotational constants A, B, C (GHz): 2.37371, 1.3791, 1.08589
Dipole moment mu (Debye): 0.1435
Isotropic polarizability alpha (Bohr^3): 92.42
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3585
Electronic spatial extent r2 (Bohr^2): 1285.8559
Zero-point vibrational energy (Hartree): 0.230461
Internal energy at 0 K (Hartree): -352.361982
Internal energy at 298.15 K (Hartree): -352.352866
Enthalpy at 298.15 K (Hartree): -352.351922
Free energy at 298.15 K (Hartree): -352.395321
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -2344.7915449941
Atomization energy at 298.15 K (kcal/mol): -2361.2906391311
Atomization enthalpy at 298.15 K (kcal/mol): -2375.517523179
Atomization free energy at 298.15 K (kcal/mol): -2176.6003077241