Molecule SMILES: N=COCC(=O)C#N
Rotational constants A, B, C (GHz): 7.10706, 1.00277, 0.91843
Dipole moment mu (Debye): 2.6576
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1160.6556
Zero-point vibrational energy (Hartree): 0.081639
Internal energy at 0 K (Hartree): -414.659136
Internal energy at 298.15 K (Hartree): -414.650986
Enthalpy at 298.15 K (Hartree): -414.650042
Free energy at 298.15 K (Hartree): -414.692881
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1238.750456684
Atomization energy at 298.15 K (kcal/mol): -1244.301401298
Atomization enthalpy at 298.15 K (kcal/mol): -1250.81996479
Atomization free energy at 298.15 K (kcal/mol): -1159.038615923