Molecule SMILES: NC1=CC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 4.6412, 0.97711, 0.84891
Dipole moment mu (Debye): 2.8536
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1352.5206
Zero-point vibrational energy (Hartree): 0.150209
Internal energy at 0 K (Hartree): -398.12963
Internal energy at 298.15 K (Hartree): -398.121073
Enthalpy at 298.15 K (Hartree): -398.120129
Free energy at 298.15 K (Hartree): -398.163817
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1753.861299622
Atomization energy at 298.15 K (kcal/mol): -1764.4894195551
Atomization enthalpy at 298.15 K (kcal/mol): -1774.565331568
Atomization free energy at 298.15 K (kcal/mol): -1632.076235429