Molecule SMILES: C(CC=O)COCC#N
Rotational constants A, B, C (GHz): 8.90756, 0.43105, 0.41937
Dipole moment mu (Debye): 3.7526
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 2420.7775
Zero-point vibrational energy (Hartree): 0.144482
Internal energy at 0 K (Hartree): -439.090239
Internal energy at 298.15 K (Hartree): -439.079866
Enthalpy at 298.15 K (Hartree): -439.078922
Free energy at 298.15 K (Hartree): -439.127972
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1753.3423496791
Atomization energy at 298.15 K (kcal/mol): -1762.8309132681
Atomization enthalpy at 298.15 K (kcal/mol): -1772.906825281
Atomization free energy at 298.15 K (kcal/mol): -1633.8865988941