Molecule SMILES: N=C1CC(O1)(C=O)C#C
Rotational constants A, B, C (GHz): 2.30699, 1.47133, 1.05924
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1116.1128
Zero-point vibrational energy (Hartree): 0.097716
Internal energy at 0 K (Hartree): -436.6482
Internal energy at 298.15 K (Hartree): -436.639681
Enthalpy at 298.15 K (Hartree): -436.638737
Free energy at 298.15 K (Hartree): -436.681924
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1476.644138656
Atomization energy at 298.15 K (kcal/mol): -1483.741892955
Atomization enthalpy at 298.15 K (kcal/mol): -1491.445820948
Atomization free energy at 298.15 K (kcal/mol): -1381.414627834