Molecule SMILES: O=CNC(=O)C1CO1
Rotational constants A, B, C (GHz): 6.73425, 1.11485, 1.02077
Dipole moment mu (Debye): 5.6335
Isotropic polarizability alpha (Bohr^3): 57.78
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1085.8984
Zero-point vibrational energy (Hartree): 0.094217
Internal energy at 0 K (Hartree): -435.749322
Internal energy at 298.15 K (Hartree): -435.741576
Enthalpy at 298.15 K (Hartree): -435.740632
Free energy at 298.15 K (Hartree): -435.782616
Heat capacity at 298.15 K (cal/mol K): 26.113
Atomization energy at 0 K (kcal/mol): -1307.271301939
Atomization energy at 298.15 K (kcal/mol): -1313.964312933
Atomization enthalpy at 298.15 K (kcal/mol): -1321.07587243
Atomization free energy at 298.15 K (kcal/mol): -1220.64305698