Molecule SMILES: OC1C=CCC1NC=O
Rotational constants A, B, C (GHz): 3.06174, 1.17636, 0.92624
Dipole moment mu (Debye): 3.6126
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1245.6562
Zero-point vibrational energy (Hartree): 0.148585
Internal energy at 0 K (Hartree): -439.119415
Internal energy at 298.15 K (Hartree): -439.110835
Enthalpy at 298.15 K (Hartree): -439.109891
Free energy at 298.15 K (Hartree): -439.153644
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1771.6505522631
Atomization energy at 298.15 K (kcal/mol): -1782.2642394891
Atomization enthalpy at 298.15 K (kcal/mol): -1792.340151502
Atomization free energy at 298.15 K (kcal/mol): -1649.9960099421