Molecule SMILES: OCC#CC1NC1C=O
Rotational constants A, B, C (GHz): 3.26529, 0.69672, 0.60645
Dipole moment mu (Debye): 2.4043
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1768.7282
Zero-point vibrational energy (Hartree): 0.122161
Internal energy at 0 K (Hartree): -437.821771
Internal energy at 298.15 K (Hartree): -437.812196
Enthalpy at 298.15 K (Hartree): -437.811252
Free energy at 298.15 K (Hartree): -437.858299
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1585.2188833811
Atomization energy at 298.15 K (kcal/mol): -1593.431093664
Atomization enthalpy at 298.15 K (kcal/mol): -1602.321013667
Atomization free energy at 298.15 K (kcal/mol): -1478.3779460231