Molecule SMILES: CC12C3C1C1(C)C3C21C
Rotational constants A, B, C (GHz): 2.50317, 1.67679, 1.33253
Dipole moment mu (Debye): 0.296
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1090.5147
Zero-point vibrational energy (Hartree): 0.180164
Internal energy at 0 K (Hartree): -349.865173
Internal energy at 298.15 K (Hartree): -349.856155
Enthalpy at 298.15 K (Hartree): -349.855211
Free energy at 298.15 K (Hartree): -349.898063
Heat capacity at 298.15 K (cal/mol K): 35.108
Atomization energy at 0 K (kcal/mol): -2033.7246660411
Atomization energy at 298.15 K (kcal/mol): -2046.7310450841
Atomization enthalpy at 298.15 K (kcal/mol): -2058.585945112
Atomization free energy at 298.15 K (kcal/mol): -1891.993600774