Molecule SMILES: Cc1ccnc(n1)C=O
Rotational constants A, B, C (GHz): 2.94375, 1.37507, 0.9427
Dipole moment mu (Debye): 4.6413
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1183.062
Zero-point vibrational energy (Hartree): 0.112955
Internal energy at 0 K (Hartree): -416.876132
Internal energy at 298.15 K (Hartree): -416.868114
Enthalpy at 298.15 K (Hartree): -416.86717
Free energy at 298.15 K (Hartree): -416.909921
Heat capacity at 298.15 K (cal/mol K): 28.224
Atomization energy at 0 K (kcal/mol): -1607.402581549
Atomization energy at 298.15 K (kcal/mol): -1615.703270601
Atomization enthalpy at 298.15 K (kcal/mol): -1624.000194599
Atomization free energy at 298.15 K (kcal/mol): -1505.476294679