Molecule SMILES: CN=c1cncccn1
Rotational constants A, B, C (GHz): 3.19535, 1.40786, 1.10297
Dipole moment mu (Debye): 2.3552
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1106.7686
Zero-point vibrational energy (Hartree): 0.12527
Internal energy at 0 K (Hartree): -396.934812
Internal energy at 298.15 K (Hartree): -396.926877
Enthalpy at 298.15 K (Hartree): -396.925933
Free energy at 298.15 K (Hartree): -396.967634
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1631.953871174
Atomization energy at 298.15 K (kcal/mol): -1641.195196217
Atomization enthalpy at 298.15 K (kcal/mol): -1650.08511622
Atomization free energy at 298.15 K (kcal/mol): -1522.683218968