Molecule SMILES: COCC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.03172, 1.28569, 1.0468
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1242.7741
Zero-point vibrational energy (Hartree): 0.143801
Internal energy at 0 K (Hartree): -439.091611
Internal energy at 298.15 K (Hartree): -439.081004
Enthalpy at 298.15 K (Hartree): -439.08006
Free energy at 298.15 K (Hartree): -439.128366
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1754.2032920271
Atomization energy at 298.15 K (kcal/mol): -1763.5450185101
Atomization enthalpy at 298.15 K (kcal/mol): -1773.620930523
Atomization free energy at 298.15 K (kcal/mol): -1634.1338374401