Molecule SMILES: NC(=O)N1CC(O)C=C1
Rotational constants A, B, C (GHz): 3.68017, 1.0882, 0.90009
Dipole moment mu (Debye): 3.7743
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1262.0791
Zero-point vibrational energy (Hartree): 0.136971
Internal energy at 0 K (Hartree): -455.187809
Internal energy at 298.15 K (Hartree): -455.179092
Enthalpy at 298.15 K (Hartree): -455.178148
Free energy at 298.15 K (Hartree): -455.221825
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1665.964231465
Atomization energy at 298.15 K (kcal/mol): -1675.602769705
Atomization enthalpy at 298.15 K (kcal/mol): -1685.085685713
Atomization free energy at 298.15 K (kcal/mol): -1550.553403694