Molecule SMILES: CCC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.33782, 1.72956, 1.20674
Dipole moment mu (Debye): 3.0845
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 999.2022
Zero-point vibrational energy (Hartree): 0.142785
Internal energy at 0 K (Hartree): -363.91453
Internal energy at 298.15 K (Hartree): -363.906653
Enthalpy at 298.15 K (Hartree): -363.905709
Free energy at 298.15 K (Hartree): -363.946992
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1683.6072745091
Atomization energy at 298.15 K (kcal/mol): -1693.7735478181
Atomization enthalpy at 298.15 K (kcal/mol): -1703.257091335
Atomization free energy at 298.15 K (kcal/mol): -1570.2270658621