Molecule SMILES: CC1=CC(=O)C=CNC1
Rotational constants A, B, C (GHz): 2.25629, 1.60662, 0.98276
Dipole moment mu (Debye): 5.9851
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1193.5138
Zero-point vibrational energy (Hartree): 0.149208
Internal energy at 0 K (Hartree): -401.982788
Internal energy at 298.15 K (Hartree): -401.974386
Enthalpy at 298.15 K (Hartree): -401.973442
Free energy at 298.15 K (Hartree): -402.015779
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1822.5917328831
Atomization energy at 298.15 K (kcal/mol): -1833.31774422
Atomization enthalpy at 298.15 K (kcal/mol): -1843.393656233
Atomization free energy at 298.15 K (kcal/mol): -1700.416358092