Molecule SMILES: COC(CCC=O)C#N
Rotational constants A, B, C (GHz): 3.06037, 0.73772, 0.61821
Dipole moment mu (Debye): 2.7919
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1733.793
Zero-point vibrational energy (Hartree): 0.14443
Internal energy at 0 K (Hartree): -439.093746
Internal energy at 298.15 K (Hartree): -439.083406
Enthalpy at 298.15 K (Hartree): -439.082462
Free energy at 298.15 K (Hartree): -439.130668
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1755.5430237421
Atomization energy at 298.15 K (kcal/mol): -1765.0522951281
Atomization enthalpy at 298.15 K (kcal/mol): -1775.128207141
Atomization free energy at 298.15 K (kcal/mol): -1635.5783631581