Molecule SMILES: CCc1nc(on1)N
Rotational constants A, B, C (GHz): 5.17899, 1.37829, 1.15962
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1025.9978
Zero-point vibrational energy (Hartree): 0.119851
Internal energy at 0 K (Hartree): -396.002788
Internal energy at 298.15 K (Hartree): -395.99514
Enthalpy at 298.15 K (Hartree): -395.994196
Free energy at 298.15 K (Hartree): -396.034995
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1441.781621143
Atomization energy at 298.15 K (kcal/mol): -1450.313233507
Atomization enthalpy at 298.15 K (kcal/mol): -1458.610785014
Atomization free energy at 298.15 K (kcal/mol): -1340.996145635