Molecule SMILES: Cc1cnc[nH]c1=O
Rotational constants A, B, C (GHz): 3.3544, 2.31685, 1.38195
Dipole moment mu (Debye): 1.6797
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 841.3835
Zero-point vibrational energy (Hartree): 0.109763
Internal energy at 0 K (Hartree): -378.800833
Internal energy at 298.15 K (Hartree): -378.794091
Enthalpy at 298.15 K (Hartree): -378.793146
Free energy at 298.15 K (Hartree): -378.831733
Heat capacity at 298.15 K (cal/mol K): 25.059
Atomization energy at 0 K (kcal/mol): -1463.999832306
Atomization energy at 298.15 K (kcal/mol): -1472.212042589
Atomization enthalpy at 298.15 K (kcal/mol): -1479.915970582
Atomization free energy at 298.15 K (kcal/mol): -1369.38779034