Molecule SMILES: CCC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 3.59227, 1.18708, 1.06426
Dipole moment mu (Debye): 0.3101
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1254.3395
Zero-point vibrational energy (Hartree): 0.207441
Internal energy at 0 K (Hartree): -351.144289
Internal energy at 298.15 K (Hartree): -351.135882
Enthalpy at 298.15 K (Hartree): -351.134938
Free energy at 298.15 K (Hartree): -351.176974
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -2208.5298481711
Atomization energy at 298.15 K (kcal/mol): -2223.6967407011
Atomization enthalpy at 298.15 K (kcal/mol): -2236.737632739
Atomization free energy at 298.15 K (kcal/mol): -2053.299181787