Molecule SMILES: CNc1cnn(c1)C
Rotational constants A, B, C (GHz): 6.74636, 1.24117, 1.06722
Dipole moment mu (Debye): 2.5033
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1114.0444
Zero-point vibrational energy (Hartree): 0.143577
Internal energy at 0 K (Hartree): -360.050309
Internal energy at 298.15 K (Hartree): -360.042015
Enthalpy at 298.15 K (Hartree): -360.04107
Free energy at 298.15 K (Hartree): -360.083722
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1607.934709181
Atomization energy at 298.15 K (kcal/mol): -1617.838683728
Atomization enthalpy at 298.15 K (kcal/mol): -1627.321599736
Atomization free energy at 298.15 K (kcal/mol): -1494.791071427