Molecule SMILES: CC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.95291, 2.68369, 1.95679
Dipole moment mu (Debye): 3.7367
Isotropic polarizability alpha (Bohr^3): 51.27
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 693.407
Zero-point vibrational energy (Hartree): 0.086816
Internal energy at 0 K (Hartree): -360.524422
Internal energy at 298.15 K (Hartree): -360.51665
Enthalpy at 298.15 K (Hartree): -360.515706
Free energy at 298.15 K (Hartree): -360.556462
Heat capacity at 298.15 K (cal/mol K): 26.498
Atomization energy at 0 K (kcal/mol): -1206.6684315501
Atomization energy at 298.15 K (kcal/mol): -1212.456574566
Atomization enthalpy at 298.15 K (kcal/mol): -1218.975765567
Atomization free energy at 298.15 K (kcal/mol): -1128.636432382