Molecule SMILES: COC=NCC(O)C#C
Rotational constants A, B, C (GHz): 5.44829, 0.59349, 0.55332
Dipole moment mu (Debye): 4.9785
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1959.104
Zero-point vibrational energy (Hartree): 0.143987
Internal energy at 0 K (Hartree): -439.033032
Internal energy at 298.15 K (Hartree): -439.022544
Enthalpy at 298.15 K (Hartree): -439.0216
Free energy at 298.15 K (Hartree): -439.069961
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1717.444442316
Atomization energy at 298.15 K (kcal/mol): -1726.86084237
Atomization enthalpy at 298.15 K (kcal/mol): -1736.936754383
Atomization free energy at 298.15 K (kcal/mol): -1597.484174295