Molecule SMILES: CC1=NCC(CC=O)O1
Rotational constants A, B, C (GHz): 3.6496, 0.92744, 0.78074
Dipole moment mu (Debye): 1.5974
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1438.7745
Zero-point vibrational energy (Hartree): 0.146327
Internal energy at 0 K (Hartree): -439.121581
Internal energy at 298.15 K (Hartree): -439.112393
Enthalpy at 298.15 K (Hartree): -439.111449
Free energy at 298.15 K (Hartree): -439.157187
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1773.0097367571
Atomization energy at 298.15 K (kcal/mol): -1783.2418985111
Atomization enthalpy at 298.15 K (kcal/mol): -1793.317810524
Atomization free energy at 298.15 K (kcal/mol): -1652.2192743291