Molecule SMILES: CC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.89038, 3.11025, 1.76615
Dipole moment mu (Debye): 3.7808
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 694.9269
Zero-point vibrational energy (Hartree): 0.114234
Internal energy at 0 K (Hartree): -324.635136
Internal energy at 298.15 K (Hartree): -324.628295
Enthalpy at 298.15 K (Hartree): -324.627351
Free energy at 298.15 K (Hartree): -324.666086
Heat capacity at 298.15 K (cal/mol K): 24.361
Atomization energy at 0 K (kcal/mol): -1412.475695825
Atomization energy at 298.15 K (kcal/mol): -1420.625782717
Atomization enthalpy at 298.15 K (kcal/mol): -1428.330965728
Atomization free energy at 298.15 K (kcal/mol): -1320.6447737471