Molecule SMILES: CN=CNC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.37623, 0.69859, 0.62871
Dipole moment mu (Debye): 2.2761
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1792.6037
Zero-point vibrational energy (Hartree): 0.157214
Internal energy at 0 K (Hartree): -456.383962
Internal energy at 298.15 K (Hartree): -456.373645
Enthalpy at 298.15 K (Hartree): -456.372701
Free energy at 298.15 K (Hartree): -456.420008
Heat capacity at 298.15 K (cal/mol K): 36.338
Atomization energy at 0 K (kcal/mol): -1788.709384428
Atomization energy at 298.15 K (kcal/mol): -1799.121013756
Atomization enthalpy at 298.15 K (kcal/mol): -1809.789921774
Atomization free energy at 298.15 K (kcal/mol): -1661.201438155