Molecule SMILES: CC12C3C1C1CC3C21C
Rotational constants A, B, C (GHz): 2.60761, 1.90646, 1.45358
Dipole moment mu (Debye): 0.3853
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1006.9358
Zero-point vibrational energy (Hartree): 0.182923
Internal energy at 0 K (Hartree): -349.897897
Internal energy at 298.15 K (Hartree): -349.89003
Enthalpy at 298.15 K (Hartree): -349.889086
Free energy at 298.15 K (Hartree): -349.929573
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -2054.259270557
Atomization energy at 298.15 K (kcal/mol): -2067.9879124591
Atomization enthalpy at 298.15 K (kcal/mol): -2079.842812487
Atomization free energy at 298.15 K (kcal/mol): -1911.7664093641