Molecule SMILES: CCC1CC=C2CCC12
Rotational constants A, B, C (GHz): 2.92953, 1.2471, 1.00263
Dipole moment mu (Debye): 0.4346
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1295.687
Zero-point vibrational energy (Hartree): 0.207286
Internal energy at 0 K (Hartree): -351.145493
Internal energy at 298.15 K (Hartree): -351.136814
Enthalpy at 298.15 K (Hartree): -351.13587
Free energy at 298.15 K (Hartree): -351.178772
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -2209.285369007
Atomization energy at 298.15 K (kcal/mol): -2224.2815790891
Atomization enthalpy at 298.15 K (kcal/mol): -2237.322471127
Atomization free energy at 298.15 K (kcal/mol): -2054.427442969