Molecule SMILES: CC1CC2CC12C
Rotational constants A, B, C (GHz): 3.48309, 2.66239, 2.04795
Dipole moment mu (Debye): 0.3243
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 754.1789
Zero-point vibrational energy (Hartree): 0.171696
Internal energy at 0 K (Hartree): -273.765782
Internal energy at 298.15 K (Hartree): -273.758453
Enthalpy at 298.15 K (Hartree): -273.757509
Free energy at 298.15 K (Hartree): -273.796444
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1779.052020918
Atomization energy at 298.15 K (kcal/mol): -1791.339902156
Atomization enthalpy at 298.15 K (kcal/mol): -1802.010065192
Atomization free energy at 298.15 K (kcal/mol): -1654.177102409