Molecule SMILES: OCC1=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.5616, 1.34564, 0.88704
Dipole moment mu (Debye): 2.8013
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1221.1919
Zero-point vibrational energy (Hartree): 0.113167
Internal energy at 0 K (Hartree): -453.996687
Internal energy at 298.15 K (Hartree): -453.9883
Enthalpy at 298.15 K (Hartree): -453.987356
Free energy at 298.15 K (Hartree): -454.03008
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1546.3760762811
Atomization energy at 298.15 K (kcal/mol): -1554.444587003
Atomization enthalpy at 298.15 K (kcal/mol): -1562.741511001
Atomization free energy at 298.15 K (kcal/mol): -1443.9452721751