Molecule SMILES: COC(CNC=O)C#N
Rotational constants A, B, C (GHz): 2.66325, 0.91601, 0.73792
Dipole moment mu (Debye): 4.7231
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1504.5896
Zero-point vibrational energy (Hartree): 0.13447
Internal energy at 0 K (Hartree): -455.166917
Internal energy at 298.15 K (Hartree): -455.156924
Enthalpy at 298.15 K (Hartree): -455.15598
Free energy at 298.15 K (Hartree): -455.203515
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1652.8543134371
Atomization energy at 298.15 K (kcal/mol): -1661.6921501931
Atomization enthalpy at 298.15 K (kcal/mol): -1671.1750662011
Atomization free energy at 298.15 K (kcal/mol): -1539.063713904