Molecule SMILES: CC1C2CC2C2CC12C
Rotational constants A, B, C (GHz): 2.33982, 1.74443, 1.30444
Dipole moment mu (Debye): 0.3483
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1105.1153
Zero-point vibrational energy (Hartree): 0.207016
Internal energy at 0 K (Hartree): -351.145107
Internal energy at 298.15 K (Hartree): -351.136611
Enthalpy at 298.15 K (Hartree): -351.135667
Free energy at 298.15 K (Hartree): -351.177395
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -2209.043150533
Atomization energy at 298.15 K (kcal/mol): -2224.1541947621
Atomization enthalpy at 298.15 K (kcal/mol): -2237.1950868
Atomization free energy at 298.15 K (kcal/mol): -2053.563363076