Molecule SMILES: CNC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.67102, 1.74327, 1.10707
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1070.0086
Zero-point vibrational energy (Hartree): 0.139744
Internal energy at 0 K (Hartree): -401.047496
Internal energy at 298.15 K (Hartree): -401.037975
Enthalpy at 298.15 K (Hartree): -401.03703
Free energy at 298.15 K (Hartree): -401.082658
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1630.3687834401
Atomization energy at 298.15 K (kcal/mol): -1639.502804444
Atomization enthalpy at 298.15 K (kcal/mol): -1648.985720452
Atomization free energy at 298.15 K (kcal/mol): -1518.426825421