Molecule SMILES: CN1Cc2c[nH]nc2C1
Rotational constants A, B, C (GHz): 4.72081, 1.23072, 1.00096
Dipole moment mu (Debye): 2.1094
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1169.9086
Zero-point vibrational energy (Hartree): 0.150969
Internal energy at 0 K (Hartree): -398.136193
Internal energy at 298.15 K (Hartree): -398.12866
Enthalpy at 298.15 K (Hartree): -398.127716
Free energy at 298.15 K (Hartree): -398.168035
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1757.979641189
Atomization energy at 298.15 K (kcal/mol): -1769.2503303381
Atomization enthalpy at 298.15 K (kcal/mol): -1779.326242351
Atomization free energy at 298.15 K (kcal/mol): -1634.723068391