Molecule SMILES: CC(=NC)OC=O
Rotational constants A, B, C (GHz): 5.32943, 1.59416, 1.25372
Dipole moment mu (Debye): 4.3756
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 919.9046
Zero-point vibrational energy (Hartree): 0.110524
Internal energy at 0 K (Hartree): -361.742598
Internal energy at 298.15 K (Hartree): -361.734326
Enthalpy at 298.15 K (Hartree): -361.733382
Free energy at 298.15 K (Hartree): -361.775876
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1343.23321522
Atomization energy at 298.15 K (kcal/mol): -1350.484709224
Atomization enthalpy at 298.15 K (kcal/mol): -1358.189892235
Atomization free energy at 298.15 K (kcal/mol): -1252.607110422