Molecule SMILES: N=C1OC(C#C)C1C=O
Rotational constants A, B, C (GHz): 2.32424, 1.55547, 1.04422
Dipole moment mu (Debye): 1.4914
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1101.1884
Zero-point vibrational energy (Hartree): 0.098133
Internal energy at 0 K (Hartree): -436.644089
Internal energy at 298.15 K (Hartree): -436.635556
Enthalpy at 298.15 K (Hartree): -436.634612
Free energy at 298.15 K (Hartree): -436.678095
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1474.0644491571
Atomization energy at 298.15 K (kcal/mol): -1481.15341833
Atomization enthalpy at 298.15 K (kcal/mol): -1488.857346323
Atomization free energy at 298.15 K (kcal/mol): -1379.011895873