Molecule SMILES: Cc1nc(n(n1)C)C
Rotational constants A, B, C (GHz): 3.74914, 1.78686, 1.23817
Dipole moment mu (Debye): 2.8923
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 993.7005
Zero-point vibrational energy (Hartree): 0.14234
Internal energy at 0 K (Hartree): -360.092552
Internal energy at 298.15 K (Hartree): -360.083851
Enthalpy at 298.15 K (Hartree): -360.082907
Free energy at 298.15 K (Hartree): -360.126775
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1634.442571868
Atomization energy at 298.15 K (kcal/mol): -1644.091150252
Atomization enthalpy at 298.15 K (kcal/mol): -1653.574693769
Atomization free energy at 298.15 K (kcal/mol): -1521.807216404