Molecule SMILES: CNc1cnc(o1)C=O
Rotational constants A, B, C (GHz): 4.35678, 0.99716, 0.8176
Dipole moment mu (Debye): 7.2335
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1334.5766
Zero-point vibrational energy (Hartree): 0.112438
Internal energy at 0 K (Hartree): -453.977178
Internal energy at 298.15 K (Hartree): -453.968704
Enthalpy at 298.15 K (Hartree): -453.96776
Free energy at 298.15 K (Hartree): -454.010898
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1534.1340032
Atomization energy at 298.15 K (kcal/mol): -1542.147920639
Atomization enthalpy at 298.15 K (kcal/mol): -1550.444844637
Atomization free energy at 298.15 K (kcal/mol): -1431.908394537