Molecule SMILES: N=C1OC(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.79315, 1.32974, 1.09425
Dipole moment mu (Debye): 4.3177
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1100.152
Zero-point vibrational energy (Hartree): 0.099734
Internal energy at 0 K (Hartree): -436.672222
Internal energy at 298.15 K (Hartree): -436.664235
Enthalpy at 298.15 K (Hartree): -436.66329
Free energy at 298.15 K (Hartree): -436.705578
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1491.718159854
Atomization energy at 298.15 K (kcal/mol): -1499.149748941
Atomization enthalpy at 298.15 K (kcal/mol): -1506.853049425
Atomization free energy at 298.15 K (kcal/mol): -1396.2577257201