Molecule SMILES: CNc1ncc(o1)C=O
Rotational constants A, B, C (GHz): 5.04797, 0.95505, 0.8078
Dipole moment mu (Debye): 4.0731
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1356.8685
Zero-point vibrational energy (Hartree): 0.112988
Internal energy at 0 K (Hartree): -453.992185
Internal energy at 298.15 K (Hartree): -453.983711
Enthalpy at 298.15 K (Hartree): -453.982767
Free energy at 298.15 K (Hartree): -454.025971
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1543.551030763
Atomization energy at 298.15 K (kcal/mol): -1551.5649482021
Atomization enthalpy at 298.15 K (kcal/mol): -1559.8618722
Atomization free energy at 298.15 K (kcal/mol): -1441.366837694