Molecule SMILES: N=C1NC2C(CC2=O)O1
Rotational constants A, B, C (GHz): 3.31883, 1.40557, 1.19826
Dipole moment mu (Debye): 3.2341
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1021.8359
Zero-point vibrational energy (Hartree): 0.113518
Internal energy at 0 K (Hartree): -453.96647
Internal energy at 298.15 K (Hartree): -453.959101
Enthalpy at 298.15 K (Hartree): -453.958157
Free energy at 298.15 K (Hartree): -453.999098
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1527.414636828
Atomization energy at 298.15 K (kcal/mol): -1536.121951712
Atomization enthalpy at 298.15 K (kcal/mol): -1544.41887571
Atomization free energy at 298.15 K (kcal/mol): -1424.503788337