Molecule SMILES: CN1C=CCC1=O
Rotational constants A, B, C (GHz): 4.02165, 3.20405, 1.8239
Dipole moment mu (Debye): 3.1249
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 676.1181
Zero-point vibrational energy (Hartree): 0.114102
Internal energy at 0 K (Hartree): -324.62378
Internal energy at 298.15 K (Hartree): -324.617181
Enthalpy at 298.15 K (Hartree): -324.616237
Free energy at 298.15 K (Hartree): -324.654241
Heat capacity at 298.15 K (cal/mol K): 23.883
Atomization energy at 0 K (kcal/mol): -1405.349703621
Atomization energy at 298.15 K (kcal/mol): -1413.651647691
Atomization enthalpy at 298.15 K (kcal/mol): -1421.356830702
Atomization free energy at 298.15 K (kcal/mol): -1313.211929642