Molecule SMILES: N=C1OCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.325, 1.30363, 0.97468
Dipole moment mu (Debye): 4.1174
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1135.8163
Zero-point vibrational energy (Hartree): 0.100044
Internal energy at 0 K (Hartree): -436.670968
Internal energy at 298.15 K (Hartree): -436.662947
Enthalpy at 298.15 K (Hartree): -436.662003
Free energy at 298.15 K (Hartree): -436.704021
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1490.9312635681
Atomization energy at 298.15 K (kcal/mol): -1498.341517349
Atomization enthalpy at 298.15 K (kcal/mol): -1506.045445342
Atomization free energy at 298.15 K (kcal/mol): -1395.280694207