Molecule SMILES: N=C1OCC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.78192, 1.3346, 0.99909
Dipole moment mu (Debye): 2.2432
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1138.7288
Zero-point vibrational energy (Hartree): 0.099204
Internal energy at 0 K (Hartree): -436.652715
Internal energy at 298.15 K (Hartree): -436.644332
Enthalpy at 298.15 K (Hartree): -436.643388
Free energy at 298.15 K (Hartree): -436.686853
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1479.477341791
Atomization energy at 298.15 K (kcal/mol): -1486.660437314
Atomization enthalpy at 298.15 K (kcal/mol): -1494.364365307
Atomization free energy at 298.15 K (kcal/mol): -1384.507619695