Molecule SMILES: CN=C(NC=O)C(C)O
Rotational constants A, B, C (GHz): 2.36365, 1.26587, 0.98576
Dipole moment mu (Debye): 2.8159
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1267.9583
Zero-point vibrational energy (Hartree): 0.158047
Internal energy at 0 K (Hartree): -456.373039
Internal energy at 298.15 K (Hartree): -456.363023
Enthalpy at 298.15 K (Hartree): -456.362079
Free energy at 298.15 K (Hartree): -456.408475
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1781.855103621
Atomization energy at 298.15 K (kcal/mol): -1792.455613158
Atomization enthalpy at 298.15 K (kcal/mol): -1803.124521176
Atomization free energy at 298.15 K (kcal/mol): -1653.964376858