Molecule SMILES: CC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.40643, 2.12767, 1.94073
Dipole moment mu (Debye): 0.2884
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 823.9998
Zero-point vibrational energy (Hartree): 0.17999
Internal energy at 0 K (Hartree): -311.854858
Internal energy at 298.15 K (Hartree): -311.848153
Enthalpy at 298.15 K (Hartree): -311.847209
Free energy at 298.15 K (Hartree): -311.885262
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1931.099961654
Atomization energy at 298.15 K (kcal/mol): -1944.6685887611
Atomization enthalpy at 298.15 K (kcal/mol): -1955.931120293
Atomization free energy at 298.15 K (kcal/mol): -1796.9360274181