Molecule SMILES: CNC(=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.99052, 0.80787, 0.70129
Dipole moment mu (Debye): 1.8204
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1553.4505
Zero-point vibrational energy (Hartree): 0.120966
Internal energy at 0 K (Hartree): -437.897979
Internal energy at 298.15 K (Hartree): -437.887888
Enthalpy at 298.15 K (Hartree): -437.886944
Free energy at 298.15 K (Hartree): -437.934295
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1633.0400892531
Atomization energy at 298.15 K (kcal/mol): -1640.928504892
Atomization enthalpy at 298.15 K (kcal/mol): -1649.818424895
Atomization free energy at 298.15 K (kcal/mol): -1526.066119987