Molecule SMILES: CC1CC1C12CC1CC2
Rotational constants A, B, C (GHz): 3.24372, 1.12668, 1.05481
Dipole moment mu (Debye): 0.2905
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1290.3489
Zero-point vibrational energy (Hartree): 0.206363
Internal energy at 0 K (Hartree): -351.117775
Internal energy at 298.15 K (Hartree): -351.10888
Enthalpy at 298.15 K (Hartree): -351.107935
Free energy at 298.15 K (Hartree): -351.151572
Heat capacity at 298.15 K (cal/mol K): 34.912
Atomization energy at 0 K (kcal/mol): -2191.892074545
Atomization energy at 298.15 K (kcal/mol): -2206.7527426831
Atomization enthalpy at 298.15 K (kcal/mol): -2219.793007212
Atomization free energy at 298.15 K (kcal/mol): -2037.359198169