Molecule SMILES: Cc1cn(nn1)C2CC2
Rotational constants A, B, C (GHz): 4.48122, 1.02878, 0.90181
Dipole moment mu (Debye): 4.4229
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1324.2753
Zero-point vibrational energy (Hartree): 0.148278
Internal energy at 0 K (Hartree): -398.119304
Internal energy at 298.15 K (Hartree): -398.11086
Enthalpy at 298.15 K (Hartree): -398.109916
Free energy at 298.15 K (Hartree): -398.153864
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1747.381641688
Atomization energy at 298.15 K (kcal/mol): -1758.080670138
Atomization enthalpy at 298.15 K (kcal/mol): -1768.156582151
Atomization free energy at 298.15 K (kcal/mol): -1625.830638352