Molecule SMILES: NC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.97898, 2.05103, 1.38841
Dipole moment mu (Debye): 5.6108
Isotropic polarizability alpha (Bohr^3): 55.47
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 846.1578
Zero-point vibrational energy (Hartree): 0.083033
Internal energy at 0 K (Hartree): -414.672028
Internal energy at 298.15 K (Hartree): -414.664494
Enthalpy at 298.15 K (Hartree): -414.66355
Free energy at 298.15 K (Hartree): -414.704038
Heat capacity at 298.15 K (cal/mol K): 26.911
Atomization energy at 0 K (kcal/mol): -1246.840302712
Atomization energy at 298.15 K (kcal/mol): -1252.77779287
Atomization enthalpy at 298.15 K (kcal/mol): -1259.296356362
Atomization free energy at 298.15 K (kcal/mol): -1166.039733836