Molecule SMILES: CC1CC2C3CCC2C13
Rotational constants A, B, C (GHz): 3.50992, 1.36875, 1.28092
Dipole moment mu (Debye): 0.0626
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3653
Electronic spatial extent r2 (Bohr^2): 1123.5488
Zero-point vibrational energy (Hartree): 0.20984
Internal energy at 0 K (Hartree): -351.168366
Internal energy at 298.15 K (Hartree): -351.160936
Enthalpy at 298.15 K (Hartree): -351.159992
Free energy at 298.15 K (Hartree): -351.199761
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -2223.638382364
Atomization energy at 298.15 K (kcal/mol): -2239.4183511871
Atomization enthalpy at 298.15 K (kcal/mol): -2252.459243225
Atomization free energy at 298.15 K (kcal/mol): -2067.5982293701