Molecule SMILES: CC(=N)OCCC#C
Rotational constants A, B, C (GHz): 7.16505, 0.80999, 0.73773
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1488.7223
Zero-point vibrational energy (Hartree): 0.139658
Internal energy at 0 K (Hartree): -363.839594
Internal energy at 298.15 K (Hartree): -363.830308
Enthalpy at 298.15 K (Hartree): -363.829364
Free energy at 298.15 K (Hartree): -363.874311
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1636.584260085
Atomization energy at 298.15 K (kcal/mol): -1645.866373213
Atomization enthalpy at 298.15 K (kcal/mol): -1655.34991673
Atomization free energy at 298.15 K (kcal/mol): -1524.619084233