Molecule SMILES: N=C(CC=O)OCC#C
Rotational constants A, B, C (GHz): 6.18278, 0.62371, 0.57555
Dipole moment mu (Debye): 4.4533
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1812.4635
Zero-point vibrational energy (Hartree): 0.120275
Internal energy at 0 K (Hartree): -437.853254
Internal energy at 298.15 K (Hartree): -437.843423
Enthalpy at 298.15 K (Hartree): -437.842478
Free energy at 298.15 K (Hartree): -437.889831
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1604.974749228
Atomization energy at 298.15 K (kcal/mol): -1613.026317207
Atomization enthalpy at 298.15 K (kcal/mol): -1621.9156097011
Atomization free energy at 298.15 K (kcal/mol): -1498.164559811