Molecule SMILES: CC(=O)OC=NCC#C
Rotational constants A, B, C (GHz): 3.84141, 0.78733, 0.65868
Dipole moment mu (Debye): 0.6211
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1640.8612
Zero-point vibrational energy (Hartree): 0.120186
Internal energy at 0 K (Hartree): -437.882621
Internal energy at 298.15 K (Hartree): -437.872664
Enthalpy at 298.15 K (Hartree): -437.87172
Free energy at 298.15 K (Hartree): -437.91891
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1623.402806031
Atomization energy at 298.15 K (kcal/mol): -1631.375307876
Atomization enthalpy at 298.15 K (kcal/mol): -1640.265227879
Atomization free energy at 298.15 K (kcal/mol): -1516.411894022