Molecule SMILES: C(CNCC#N)C=O
Rotational constants A, B, C (GHz): 12.91478, 0.59782, 0.58541
Dipole moment mu (Debye): 2.3504
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1758.351
Zero-point vibrational energy (Hartree): 0.128978
Internal energy at 0 K (Hartree): -379.925322
Internal energy at 298.15 K (Hartree): -379.916224
Enthalpy at 298.15 K (Hartree): -379.91528
Free energy at 298.15 K (Hartree): -379.960717
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1541.775180293
Atomization energy at 298.15 K (kcal/mol): -1550.2860848601
Atomization enthalpy at 298.15 K (kcal/mol): -1559.176632372
Atomization free energy at 298.15 K (kcal/mol): -1436.61282951