Molecule SMILES: COC(=O)C(N)C#N
Rotational constants A, B, C (GHz): 3.07155, 1.59762, 1.14191
Dipole moment mu (Debye): 3.9089
Isotropic polarizability alpha (Bohr^3): 58.68
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1015.281
Zero-point vibrational energy (Hartree): 0.105895
Internal energy at 0 K (Hartree): -415.887385
Internal energy at 298.15 K (Hartree): -415.878323
Enthalpy at 298.15 K (Hartree): -415.877379
Free energy at 298.15 K (Hartree): -415.922966
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1381.6361385111
Atomization energy at 298.15 K (kcal/mol): -1388.391900405
Atomization enthalpy at 298.15 K (kcal/mol): -1396.0964559071
Atomization free energy at 298.15 K (kcal/mol): -1289.705442502