Molecule SMILES: C1C=C(NC1=O)CO
Rotational constants A, B, C (GHz): 4.40107, 1.4029, 1.11644
Dipole moment mu (Debye): 3.5403
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1020.6427
Zero-point vibrational energy (Hartree): 0.119334
Internal energy at 0 K (Hartree): -399.842402
Internal energy at 298.15 K (Hartree): -399.834843
Enthalpy at 298.15 K (Hartree): -399.833899
Free energy at 298.15 K (Hartree): -399.874568
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1502.0130725081
Atomization energy at 298.15 K (kcal/mol): -1510.601160682
Atomization enthalpy at 298.15 K (kcal/mol): -1518.898712189
Atomization free energy at 298.15 K (kcal/mol): -1401.562059297