Molecule SMILES: O=C(C#C)C1CNC1=O
Rotational constants A, B, C (GHz): 2.74135, 1.33429, 1.00341
Dipole moment mu (Debye): 2.68
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1139.0696
Zero-point vibrational energy (Hartree): 0.099241
Internal energy at 0 K (Hartree): -436.678917
Internal energy at 298.15 K (Hartree): -436.670301
Enthalpy at 298.15 K (Hartree): -436.669357
Free energy at 298.15 K (Hartree): -436.71329
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1495.9193326091
Atomization energy at 298.15 K (kcal/mol): -1502.956218535
Atomization enthalpy at 298.15 K (kcal/mol): -1510.660146528
Atomization free energy at 298.15 K (kcal/mol): -1401.097075128