Molecule SMILES: CC(=O)N1C=COC1=N
Rotational constants A, B, C (GHz): 2.90349, 1.57424, 1.02734
Dipole moment mu (Debye): 5.3702
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1091.3339
Zero-point vibrational energy (Hartree): 0.112165
Internal energy at 0 K (Hartree): -453.98799
Internal energy at 298.15 K (Hartree): -453.979948
Enthalpy at 298.15 K (Hartree): -453.979004
Free energy at 298.15 K (Hartree): -454.021054
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1540.9186305081
Atomization energy at 298.15 K (kcal/mol): -1549.203631835
Atomization enthalpy at 298.15 K (kcal/mol): -1557.500555833
Atomization free energy at 298.15 K (kcal/mol): -1438.281375941