Molecule SMILES: OC(C=O)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.83372, 1.1247, 0.9834
Dipole moment mu (Debye): 1.7864
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1173.1459
Zero-point vibrational energy (Hartree): 0.113664
Internal energy at 0 K (Hartree): -453.989357
Internal energy at 298.15 K (Hartree): -453.981542
Enthalpy at 298.15 K (Hartree): -453.980598
Free energy at 298.15 K (Hartree): -454.022543
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1541.776435311
Atomization energy at 298.15 K (kcal/mol): -1550.203881181
Atomization enthalpy at 298.15 K (kcal/mol): -1558.500805179
Atomization free energy at 298.15 K (kcal/mol): -1439.215736842