Molecule SMILES: C(C#N)OC(=O)CN
Rotational constants A, B, C (GHz): 5.15886, 1.0196, 0.98722
Dipole moment mu (Debye): 3.3692
Isotropic polarizability alpha (Bohr^3): 58.83
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1179.0429
Zero-point vibrational energy (Hartree): 0.106357
Internal energy at 0 K (Hartree): -415.887945
Internal energy at 298.15 K (Hartree): -415.879226
Enthalpy at 298.15 K (Hartree): -415.878282
Free energy at 298.15 K (Hartree): -415.923047
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1381.987543551
Atomization energy at 298.15 K (kcal/mol): -1388.958541032
Atomization enthalpy at 298.15 K (kcal/mol): -1396.663096534
Atomization free energy at 298.15 K (kcal/mol): -1289.756270731