Molecule SMILES: CC(=O)NC(=N)CO
Rotational constants A, B, C (GHz): 4.28611, 1.22238, 0.96591
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1165.0347
Zero-point vibrational energy (Hartree): 0.129613
Internal energy at 0 K (Hartree): -417.09817
Internal energy at 298.15 K (Hartree): -417.089154
Enthalpy at 298.15 K (Hartree): -417.08821
Free energy at 298.15 K (Hartree): -417.132721
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1513.563003162
Atomization energy at 298.15 K (kcal/mol): -1522.124735958
Atomization enthalpy at 298.15 K (kcal/mol): -1531.01528347
Atomization free energy at 298.15 K (kcal/mol): -1407.615011111