Molecule SMILES: C1Cn2c1nc(c2O)N
Rotational constants A, B, C (GHz): 3.24844, 1.50671, 1.05349
Dipole moment mu (Debye): 1.4627
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1094.0559
Zero-point vibrational energy (Hartree): 0.126692
Internal energy at 0 K (Hartree): -434.059775
Internal energy at 298.15 K (Hartree): -434.051894
Enthalpy at 298.15 K (Hartree): -434.05095
Free energy at 298.15 K (Hartree): -434.092181
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1573.693425578
Atomization energy at 298.15 K (kcal/mol): -1582.968008598
Atomization enthalpy at 298.15 K (kcal/mol): -1591.857928601
Atomization free energy at 298.15 K (kcal/mol): -1463.905705956