Molecule SMILES: Cc1cnc([nH]1)NC=O
Rotational constants A, B, C (GHz): 3.46188, 1.19208, 0.89166
Dipole moment mu (Debye): 0.447
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1251.7556
Zero-point vibrational energy (Hartree): 0.126269
Internal energy at 0 K (Hartree): -434.147856
Internal energy at 298.15 K (Hartree): -434.139691
Enthalpy at 298.15 K (Hartree): -434.138747
Free energy at 298.15 K (Hartree): -434.180867
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1628.965045807
Atomization energy at 298.15 K (kcal/mol): -1638.0614162711
Atomization enthalpy at 298.15 K (kcal/mol): -1646.951336274
Atomization free energy at 298.15 K (kcal/mol): -1519.55696913