Molecule SMILES: CC1=NCC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.27434, 1.79868, 1.08863
Dipole moment mu (Debye): 2.5687
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1088.3537
Zero-point vibrational energy (Hartree): 0.124077
Internal energy at 0 K (Hartree): -437.929288
Internal energy at 298.15 K (Hartree): -437.921132
Enthalpy at 298.15 K (Hartree): -437.920188
Free energy at 298.15 K (Hartree): -437.962368
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1652.686768534
Atomization energy at 298.15 K (kcal/mol): -1661.7894140881
Atomization enthalpy at 298.15 K (kcal/mol): -1670.679334091
Atomization free energy at 298.15 K (kcal/mol): -1543.6821801441