Molecule SMILES: C(C(=N)NC(=O)C=O)O
Rotational constants A, B, C (GHz): 3.53323, 0.88478, 0.71072
Dipole moment mu (Debye): 2.846
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1474.3636
Zero-point vibrational energy (Hartree): 0.111163
Internal energy at 0 K (Hartree): -491.117368
Internal energy at 298.15 K (Hartree): -491.10827
Enthalpy at 298.15 K (Hartree): -491.107326
Free energy at 298.15 K (Hartree): -491.152135
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1485.428637147
Atomization energy at 298.15 K (kcal/mol): -1493.050361461
Atomization enthalpy at 298.15 K (kcal/mol): -1501.347285459
Atomization free energy at 298.15 K (kcal/mol): -1383.604006735