Molecule SMILES: NC(=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.64602, 1.95081, 1.17472
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 950.6814
Zero-point vibrational energy (Hartree): 0.092667
Internal energy at 0 K (Hartree): -398.601739
Internal energy at 298.15 K (Hartree): -398.593404
Enthalpy at 298.15 K (Hartree): -398.592459
Free energy at 298.15 K (Hartree): -398.634932
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1351.337493955
Atomization energy at 298.15 K (kcal/mol): -1357.661529657
Atomization enthalpy at 298.15 K (kcal/mol): -1364.772461645
Atomization free energy at 298.15 K (kcal/mol): -1264.901894259