Molecule SMILES: c1cnnc(n1)C=O
Rotational constants A, B, C (GHz): 5.66787, 1.68577, 1.29932
Dipole moment mu (Debye): 4.8572
Isotropic polarizability alpha (Bohr^3): 59.96
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 841.06
Zero-point vibrational energy (Hartree): 0.072911
Internal energy at 0 K (Hartree): -393.585755
Internal energy at 298.15 K (Hartree): -393.57957
Enthalpy at 298.15 K (Hartree): -393.578626
Free energy at 298.15 K (Hartree): -393.616534
Heat capacity at 298.15 K (cal/mol K): 21.622
Atomization energy at 0 K (kcal/mol): -1180.774900174
Atomization energy at 298.15 K (kcal/mol): -1186.670347229
Atomization enthalpy at 298.15 K (kcal/mol): -1192.595914716
Atomization free energy at 298.15 K (kcal/mol): -1105.835265358