Molecule SMILES: CC1CCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.41373, 1.73432, 1.33551
Dipole moment mu (Debye): 0.2752
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1085.4543
Zero-point vibrational energy (Hartree): 0.208663
Internal energy at 0 K (Hartree): -351.139695
Internal energy at 298.15 K (Hartree): -351.13174
Enthalpy at 298.15 K (Hartree): -351.130796
Free energy at 298.15 K (Hartree): -351.171795
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -2205.6470718251
Atomization energy at 298.15 K (kcal/mol): -2221.0975984231
Atomization enthalpy at 298.15 K (kcal/mol): -2234.138490461
Atomization free energy at 298.15 K (kcal/mol): -2050.049312676