Molecule SMILES: CC(COCC=O)C#N
Rotational constants A, B, C (GHz): 5.43301, 0.57815, 0.53719
Dipole moment mu (Debye): 1.6102
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1943.0612
Zero-point vibrational energy (Hartree): 0.144022
Internal energy at 0 K (Hartree): -439.097107
Internal energy at 298.15 K (Hartree): -439.086655
Enthalpy at 298.15 K (Hartree): -439.08571
Free energy at 298.15 K (Hartree): -439.13441
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -1757.6520814911
Atomization energy at 298.15 K (kcal/mol): -1767.091071869
Atomization enthalpy at 298.15 K (kcal/mol): -1777.166356373
Atomization free energy at 298.15 K (kcal/mol): -1637.926501836