Molecule SMILES: COC(=O)C(N)CC#N
Rotational constants A, B, C (GHz): 3.59149, 0.86284, 0.75578
Dipole moment mu (Debye): 3.9
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1481.3505
Zero-point vibrational energy (Hartree): 0.134681
Internal energy at 0 K (Hartree): -455.183092
Internal energy at 298.15 K (Hartree): -455.172994
Enthalpy at 298.15 K (Hartree): -455.17205
Free energy at 298.15 K (Hartree): -455.219446
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1663.004271512
Atomization energy at 298.15 K (kcal/mol): -1671.776219823
Atomization enthalpy at 298.15 K (kcal/mol): -1681.259135831
Atomization free energy at 298.15 K (kcal/mol): -1549.060559783