Molecule SMILES: CCC12CC1CC2
Rotational constants A, B, C (GHz): 5.20207, 1.95335, 1.72272
Dipole moment mu (Debye): 0.298
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 821.1972
Zero-point vibrational energy (Hartree): 0.172289
Internal energy at 0 K (Hartree): -273.763117
Internal energy at 298.15 K (Hartree): -273.755893
Enthalpy at 298.15 K (Hartree): -273.754949
Free energy at 298.15 K (Hartree): -273.794168
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1777.379709433
Atomization energy at 298.15 K (kcal/mol): -1789.7334791161
Atomization enthalpy at 298.15 K (kcal/mol): -1800.403642152
Atomization free energy at 298.15 K (kcal/mol): -1652.748891925