Molecule SMILES: CC1CC11CC2CC1C2
Rotational constants A, B, C (GHz): 3.29041, 1.28769, 1.2095
Dipole moment mu (Debye): 0.1512
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1174.4669
Zero-point vibrational energy (Hartree): 0.208046
Internal energy at 0 K (Hartree): -351.138521
Internal energy at 298.15 K (Hartree): -351.13053
Enthalpy at 298.15 K (Hartree): -351.129586
Free energy at 298.15 K (Hartree): -351.170614
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -2204.9103762591
Atomization energy at 298.15 K (kcal/mol): -2220.3383125331
Atomization enthalpy at 298.15 K (kcal/mol): -2233.379204571
Atomization free energy at 298.15 K (kcal/mol): -2049.3082245471