Molecule SMILES: NC1=CC(=O)NCC1O
Rotational constants A, B, C (GHz): 2.53188, 1.47076, 1.06913
Dipole moment mu (Debye): 3.8604
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1119.7746
Zero-point vibrational energy (Hartree): 0.138407
Internal energy at 0 K (Hartree): -455.193349
Internal energy at 298.15 K (Hartree): -455.185047
Enthalpy at 298.15 K (Hartree): -455.184103
Free energy at 298.15 K (Hartree): -455.226033
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1669.440631325
Atomization energy at 298.15 K (kcal/mol): -1679.3395858
Atomization enthalpy at 298.15 K (kcal/mol): -1688.822501808
Atomization free energy at 298.15 K (kcal/mol): -1553.193961566