Molecule SMILES: NC(=O)C(O)CCC#C
Rotational constants A, B, C (GHz): 3.52405, 0.74691, 0.66466
Dipole moment mu (Debye): 3.8763
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1654.4552
Zero-point vibrational energy (Hartree): 0.144875
Internal energy at 0 K (Hartree): -439.08874
Internal energy at 298.15 K (Hartree): -439.078399
Enthalpy at 298.15 K (Hartree): -439.077455
Free energy at 298.15 K (Hartree): -439.12493
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -1752.401713688
Atomization energy at 298.15 K (kcal/mol): -1761.910357565
Atomization enthalpy at 298.15 K (kcal/mol): -1771.986269578
Atomization free energy at 298.15 K (kcal/mol): -1631.977716516