Molecule SMILES: CC1CC=CC1C1CC1
Rotational constants A, B, C (GHz): 2.57233, 1.34669, 0.97511
Dipole moment mu (Debye): 0.1268
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1293.0801
Zero-point vibrational energy (Hartree): 0.206824
Internal energy at 0 K (Hartree): -351.157092
Internal energy at 298.15 K (Hartree): -351.148162
Enthalpy at 298.15 K (Hartree): -351.147217
Free energy at 298.15 K (Hartree): -351.190775
Heat capacity at 298.15 K (cal/mol K): 34.908
Atomization energy at 0 K (kcal/mol): -2216.563845898
Atomization energy at 298.15 K (kcal/mol): -2231.4025512211
Atomization enthalpy at 298.15 K (kcal/mol): -2244.44281575
Atomization free energy at 298.15 K (kcal/mol): -2061.959433496