Molecule SMILES: N=C(OC=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.63189, 0.89865, 0.75561
Dipole moment mu (Debye): 5.3664
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.1118
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1364.7242
Zero-point vibrational energy (Hartree): 0.073947
Internal energy at 0 K (Hartree): -472.611068
Internal energy at 298.15 K (Hartree): -472.602162
Enthalpy at 298.15 K (Hartree): -472.601218
Free energy at 298.15 K (Hartree): -472.646076
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1317.010241619
Atomization energy at 298.15 K (kcal/mol): -1322.087416938
Atomization enthalpy at 298.15 K (kcal/mol): -1328.6053529211
Atomization free energy at 298.15 K (kcal/mol): -1235.701390453