Molecule SMILES: C(C#N)N=COC=O
Rotational constants A, B, C (GHz): 5.69753, 0.90364, 0.78368
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1309.3023
Zero-point vibrational energy (Hartree): 0.082018
Internal energy at 0 K (Hartree): -414.681215
Internal energy at 298.15 K (Hartree): -414.6732
Enthalpy at 298.15 K (Hartree): -414.672256
Free energy at 298.15 K (Hartree): -414.714584
Heat capacity at 298.15 K (cal/mol K): 26.299
Atomization energy at 0 K (kcal/mol): -1252.605227895
Atomization energy at 298.15 K (kcal/mol): -1258.240886224
Atomization enthalpy at 298.15 K (kcal/mol): -1264.759449716
Atomization free energy at 298.15 K (kcal/mol): -1172.65744375