Molecule SMILES: CC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.39207, 1.86093, 1.65036
Dipole moment mu (Debye): 0.1669
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3814
Electronic spatial extent r2 (Bohr^2): 875.2356
Zero-point vibrational energy (Hartree): 0.179935
Internal energy at 0 K (Hartree): -311.840885
Internal energy at 298.15 K (Hartree): -311.834316
Enthalpy at 298.15 K (Hartree): -311.833372
Free energy at 298.15 K (Hartree): -311.87124
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1922.331778397
Atomization energy at 298.15 K (kcal/mol): -1935.9857467281
Atomization enthalpy at 298.15 K (kcal/mol): -1947.24827826
Atomization free energy at 298.15 K (kcal/mol): -1788.13709622