Molecule SMILES: N=COC(=O)CC#N
Rotational constants A, B, C (GHz): 9.23079, 0.93407, 0.85265
Dipole moment mu (Debye): 3.288
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1225.7189
Zero-point vibrational energy (Hartree): 0.082215
Internal energy at 0 K (Hartree): -414.697873
Internal energy at 298.15 K (Hartree): -414.689812
Enthalpy at 298.15 K (Hartree): -414.688867
Free energy at 298.15 K (Hartree): -414.731679
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1263.058272817
Atomization energy at 298.15 K (kcal/mol): -1268.665065732
Atomization enthalpy at 298.15 K (kcal/mol): -1275.183001715
Atomization free energy at 298.15 K (kcal/mol): -1183.384710105