Molecule SMILES: CN=c1n(c(co1)N)C
Rotational constants A, B, C (GHz): 3.32757, 1.2828, 0.93902
Dipole moment mu (Debye): 4.165
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1242.3421
Zero-point vibrational energy (Hartree): 0.146908
Internal energy at 0 K (Hartree): -435.277574
Internal energy at 298.15 K (Hartree): -435.267667
Enthalpy at 298.15 K (Hartree): -435.266723
Free energy at 298.15 K (Hartree): -435.313272
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1710.0216383551
Atomization energy at 298.15 K (kcal/mol): -1719.801993629
Atomization enthalpy at 298.15 K (kcal/mol): -1729.877905642
Atomization free energy at 298.15 K (kcal/mol): -1588.928716589