Molecule SMILES: N=C1OC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.71908, 1.4958, 1.05677
Dipole moment mu (Debye): 2.6164
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2962
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1057.3158
Zero-point vibrational energy (Hartree): 0.076656
Internal energy at 0 K (Hartree): -472.636146
Internal energy at 298.15 K (Hartree): -472.62863
Enthalpy at 298.15 K (Hartree): -472.627686
Free energy at 298.15 K (Hartree): -472.668897
Heat capacity at 298.15 K (cal/mol K): 27.111
Atomization energy at 0 K (kcal/mol): -1332.746912321
Atomization energy at 298.15 K (kcal/mol): -1338.69632515
Atomization enthalpy at 298.15 K (kcal/mol): -1345.214261133
Atomization free energy at 298.15 K (kcal/mol): -1250.021773342