Molecule SMILES: C1CN2C(=C1)C=CC2=O
Rotational constants A, B, C (GHz): 3.1633, 1.70523, 1.12334
Dipole moment mu (Debye): 4.139
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1028.9222
Zero-point vibrational energy (Hartree): 0.127286
Internal energy at 0 K (Hartree): -400.810757
Internal energy at 298.15 K (Hartree): -400.803667
Enthalpy at 298.15 K (Hartree): -400.802723
Free energy at 298.15 K (Hartree): -400.842734
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1714.9833520181
Atomization energy at 298.15 K (kcal/mol): -1724.7555496751
Atomization enthalpy at 298.15 K (kcal/mol): -1733.645469678
Atomization free energy at 298.15 K (kcal/mol): -1605.542644873