Molecule SMILES: COC(=N)NC(=O)CO
Rotational constants A, B, C (GHz): 4.19148, 0.83142, 0.6999
Dipole moment mu (Debye): 2.6795
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1559.3998
Zero-point vibrational energy (Hartree): 0.134296
Internal energy at 0 K (Hartree): -492.308848
Internal energy at 298.15 K (Hartree): -492.298876
Enthalpy at 298.15 K (Hartree): -492.297932
Free energy at 298.15 K (Hartree): -492.345645
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1605.241440553
Atomization energy at 298.15 K (kcal/mol): -1614.091827489
Atomization enthalpy at 298.15 K (kcal/mol): -1623.574743497
Atomization free energy at 298.15 K (kcal/mol): -1491.319691639