Molecule SMILES: CCC1=CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.0635, 0.99663, 0.88042
Dipole moment mu (Debye): 4.6415
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1341.0876
Zero-point vibrational energy (Hartree): 0.148624
Internal energy at 0 K (Hartree): -439.143055
Internal energy at 298.15 K (Hartree): -439.134354
Enthalpy at 298.15 K (Hartree): -439.13341
Free energy at 298.15 K (Hartree): -439.177014
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1786.484865023
Atomization energy at 298.15 K (kcal/mol): -1797.02262366
Atomization enthalpy at 298.15 K (kcal/mol): -1807.0985356731
Atomization free energy at 298.15 K (kcal/mol): -1664.660895272