Molecule SMILES: C(CO)C(=O)CC#N
Rotational constants A, B, C (GHz): 8.37778, 0.80877, 0.74773
Dipole moment mu (Debye): 4.8752
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1414.6223
Zero-point vibrational energy (Hartree): 0.116099
Internal energy at 0 K (Hartree): -399.822183
Internal energy at 298.15 K (Hartree): -399.812972
Enthalpy at 298.15 K (Hartree): -399.812028
Free energy at 298.15 K (Hartree): -399.858245
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1489.3254680371
Atomization energy at 298.15 K (kcal/mol): -1496.8769113431
Atomization enthalpy at 298.15 K (kcal/mol): -1505.17446285
Atomization free energy at 298.15 K (kcal/mol): -1391.3192298901