Molecule SMILES: CC12CCC3C1CCC23
Rotational constants A, B, C (GHz): 2.50631, 1.9193, 1.45698
Dipole moment mu (Debye): 0.0598
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 1024.7464
Zero-point vibrational energy (Hartree): 0.209587
Internal energy at 0 K (Hartree): -351.172018
Internal energy at 298.15 K (Hartree): -351.164546
Enthalpy at 298.15 K (Hartree): -351.163602
Free energy at 298.15 K (Hartree): -351.203222
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -2225.930045232
Atomization energy at 298.15 K (kcal/mol): -2241.6836586771
Atomization enthalpy at 298.15 K (kcal/mol): -2254.724550715
Atomization free energy at 298.15 K (kcal/mol): -2069.770038019