Molecule SMILES: CC(C)C(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.90631, 1.52533, 0.91224
Dipole moment mu (Debye): 1.887
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1289.6063
Zero-point vibrational energy (Hartree): 0.157629
Internal energy at 0 K (Hartree): -419.265725
Internal energy at 298.15 K (Hartree): -419.255452
Enthalpy at 298.15 K (Hartree): -419.254508
Free energy at 298.15 K (Hartree): -419.301794
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -1851.190455558
Atomization energy at 298.15 K (kcal/mol): -1861.6303227911
Atomization enthalpy at 298.15 K (kcal/mol): -1872.299230809
Atomization free energy at 298.15 K (kcal/mol): -1723.952965664