Molecule SMILES: N=COC(=O)C#C
Rotational constants A, B, C (GHz): 7.41091, 1.5729, 1.29751
Dipole moment mu (Debye): 0.8115
Isotropic polarizability alpha (Bohr^3): 54.23
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 836.116
Zero-point vibrational energy (Hartree): 0.064727
Internal energy at 0 K (Hartree): -359.297522
Internal energy at 298.15 K (Hartree): -359.290584
Enthalpy at 298.15 K (Hartree): -359.28964
Free energy at 298.15 K (Hartree): -359.328928
Heat capacity at 298.15 K (cal/mol K): 23.195
Atomization energy at 0 K (kcal/mol): -1064.629259364
Atomization energy at 298.15 K (kcal/mol): -1069.163639398
Atomization enthalpy at 298.15 K (kcal/mol): -1074.496838389
Atomization free energy at 298.15 K (kcal/mol): -999.570381262