Molecule SMILES: CC1NC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.33307, 1.64975, 1.1833
Dipole moment mu (Debye): 4.0781
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1087.2037
Zero-point vibrational energy (Hartree): 0.149781
Internal energy at 0 K (Hartree): -401.993061
Internal energy at 298.15 K (Hartree): -401.984967
Enthalpy at 298.15 K (Hartree): -401.984022
Free energy at 298.15 K (Hartree): -402.025666
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1829.03813284
Atomization energy at 298.15 K (kcal/mol): -1839.957416949
Atomization enthalpy at 298.15 K (kcal/mol): -1850.032701453
Atomization free energy at 298.15 K (kcal/mol): -1706.620539575