Molecule SMILES: C1C=C(CO1)CNC=O
Rotational constants A, B, C (GHz): 4.43574, 0.81408, 0.744
Dipole moment mu (Debye): 3.7764
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1508.4516
Zero-point vibrational energy (Hartree): 0.147968
Internal energy at 0 K (Hartree): -439.109118
Internal energy at 298.15 K (Hartree): -439.100159
Enthalpy at 298.15 K (Hartree): -439.099215
Free energy at 298.15 K (Hartree): -439.144786
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1765.1890920901
Atomization energy at 298.15 K (kcal/mol): -1775.5649534051
Atomization enthalpy at 298.15 K (kcal/mol): -1785.640865418
Atomization free energy at 298.15 K (kcal/mol): -1644.43753522