Molecule SMILES: CC(=N)OC(=O)CC#C
Rotational constants A, B, C (GHz): 2.87002, 0.99905, 0.91171
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1339.4067
Zero-point vibrational energy (Hartree): 0.120453
Internal energy at 0 K (Hartree): -437.887146
Internal energy at 298.15 K (Hartree): -437.877274
Enthalpy at 298.15 K (Hartree): -437.87633
Free energy at 298.15 K (Hartree): -437.923875
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1626.242284256
Atomization energy at 298.15 K (kcal/mol): -1634.268124366
Atomization enthalpy at 298.15 K (kcal/mol): -1643.158044369
Atomization free energy at 298.15 K (kcal/mol): -1519.527476207