Molecule SMILES: C1C2NC3=CNN=C3C12
Rotational constants A, B, C (GHz): 4.03588, 1.59731, 1.2501
Dipole moment mu (Debye): 2.0872
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 965.7445
Zero-point vibrational energy (Hartree): 0.12884
Internal energy at 0 K (Hartree): -396.920403
Internal energy at 298.15 K (Hartree): -396.913933
Enthalpy at 298.15 K (Hartree): -396.912989
Free energy at 298.15 K (Hartree): -396.950921
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1622.912093993
Atomization energy at 298.15 K (kcal/mol): -1633.072719721
Atomization enthalpy at 298.15 K (kcal/mol): -1641.962639724
Atomization free energy at 298.15 K (kcal/mol): -1512.195661051