Molecule SMILES: CCn1c(c(cn1)C)C
Rotational constants A, B, C (GHz): 2.89626, 1.25093, 0.95665
Dipole moment mu (Debye): 2.5158
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1314.585
Zero-point vibrational energy (Hartree): 0.182483
Internal energy at 0 K (Hartree): -383.312644
Internal energy at 298.15 K (Hartree): -383.302627
Enthalpy at 298.15 K (Hartree): -383.301683
Free energy at 298.15 K (Hartree): -383.348358
Heat capacity at 298.15 K (cal/mol K): 35.553
Atomization energy at 0 K (kcal/mol): -2016.965783178
Atomization energy at 298.15 K (kcal/mol): -2029.344025712
Atomization enthalpy at 298.15 K (kcal/mol): -2041.19892574
Atomization free energy at 298.15 K (kcal/mol): -1876.3905894891