Molecule SMILES: N=CN1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.42638, 1.88782, 1.06174
Dipole moment mu (Debye): 2.6054
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1025.9918
Zero-point vibrational energy (Hartree): 0.090121
Internal energy at 0 K (Hartree): -452.811836
Internal energy at 298.15 K (Hartree): -452.804383
Enthalpy at 298.15 K (Hartree): -452.803438
Free energy at 298.15 K (Hartree): -452.84418
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1430.723030036
Atomization energy at 298.15 K (kcal/mol): -1437.600528676
Atomization enthalpy at 298.15 K (kcal/mol): -1444.710833155
Atomization free energy at 298.15 K (kcal/mol): -1341.004930761