Molecule SMILES: CC12CC3C(CC13C)C2
Rotational constants A, B, C (GHz): 2.14991, 1.99977, 1.58394
Dipole moment mu (Debye): 0.1702
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1022.0217
Zero-point vibrational energy (Hartree): 0.207254
Internal energy at 0 K (Hartree): -351.140914
Internal energy at 298.15 K (Hartree): -351.132851
Enthalpy at 298.15 K (Hartree): -351.131907
Free energy at 298.15 K (Hartree): -351.172587
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -2206.4120052961
Atomization energy at 298.15 K (kcal/mol): -2221.7947609221
Atomization enthalpy at 298.15 K (kcal/mol): -2234.83565296
Atomization free energy at 298.15 K (kcal/mol): -2050.5462998041