Molecule SMILES: CN1C(=N)NC=CC1=O
Rotational constants A, B, C (GHz): 2.35739, 1.98589, 1.08515
Dipole moment mu (Debye): 4.9907
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1050.4318
Zero-point vibrational energy (Hartree): 0.126819
Internal energy at 0 K (Hartree): -434.136462
Internal energy at 298.15 K (Hartree): -434.128502
Enthalpy at 298.15 K (Hartree): -434.127557
Free energy at 298.15 K (Hartree): -434.16894
Heat capacity at 298.15 K (cal/mol K): 30.063
Atomization energy at 0 K (kcal/mol): -1621.815208261
Atomization energy at 298.15 K (kcal/mol): -1631.04021807
Atomization enthalpy at 298.15 K (kcal/mol): -1639.929510564
Atomization free energy at 298.15 K (kcal/mol): -1512.072669287