Molecule SMILES: CC1=CC2NC1CC2=O
Rotational constants A, B, C (GHz): 2.98971, 1.42322, 1.39938
Dipole moment mu (Debye): 3.7368
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1027.0372
Zero-point vibrational energy (Hartree): 0.149727
Internal energy at 0 K (Hartree): -401.967858
Internal energy at 298.15 K (Hartree): -401.960435
Enthalpy at 298.15 K (Hartree): -401.959491
Free energy at 298.15 K (Hartree): -401.9996
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1813.223023513
Atomization energy at 298.15 K (kcal/mol): -1824.5633661611
Atomization enthalpy at 298.15 K (kcal/mol): -1834.639278174
Atomization free energy at 298.15 K (kcal/mol): -1690.263889981