Molecule SMILES: CC1=CCN=CNC1=O
Rotational constants A, B, C (GHz): 2.62789, 1.61429, 1.08412
Dipole moment mu (Debye): 0.8772
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1101.0397
Zero-point vibrational energy (Hartree): 0.137787
Internal energy at 0 K (Hartree): -418.054988
Internal energy at 298.15 K (Hartree): -418.046874
Enthalpy at 298.15 K (Hartree): -418.045929
Free energy at 298.15 K (Hartree): -418.087716
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1719.293711339
Atomization energy at 298.15 K (kcal/mol): -1729.3112650151
Atomization enthalpy at 298.15 K (kcal/mol): -1738.793553514
Atomization free energy at 298.15 K (kcal/mol): -1603.330675648