Molecule SMILES: NC1=NCCC(=O)C1O
Rotational constants A, B, C (GHz): 2.29068, 1.62817, 1.1711
Dipole moment mu (Debye): 3.0768
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1075.1829
Zero-point vibrational energy (Hartree): 0.136956
Internal energy at 0 K (Hartree): -455.169236
Internal energy at 298.15 K (Hartree): -455.16075
Enthalpy at 298.15 K (Hartree): -455.159806
Free energy at 298.15 K (Hartree): -455.202454
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1654.309506808
Atomization energy at 298.15 K (kcal/mol): -1664.092999627
Atomization enthalpy at 298.15 K (kcal/mol): -1673.575915635
Atomization free energy at 298.15 K (kcal/mol): -1538.397926855