Molecule SMILES: CC(C)Nc1c[nH]cn1
Rotational constants A, B, C (GHz): 4.22573, 0.90904, 0.84449
Dipole moment mu (Debye): 2.7292
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1440.2842
Zero-point vibrational energy (Hartree): 0.172027
Internal energy at 0 K (Hartree): -399.369318
Internal energy at 298.15 K (Hartree): -399.360092
Enthalpy at 298.15 K (Hartree): -399.359148
Free energy at 298.15 K (Hartree): -399.403661
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1903.9250569001
Atomization energy at 298.15 K (kcal/mol): -1915.9104788001
Atomization enthalpy at 298.15 K (kcal/mol): -1927.172382823
Atomization free energy at 298.15 K (kcal/mol): -1768.866922339