Molecule SMILES: CCC(NC(C)=O)C#N
Rotational constants A, B, C (GHz): 1.91966, 1.17506, 0.85174
Dipole moment mu (Debye): 3.99
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1424.9553
Zero-point vibrational energy (Hartree): 0.1572
Internal energy at 0 K (Hartree): -419.263579
Internal energy at 298.15 K (Hartree): -419.252891
Enthalpy at 298.15 K (Hartree): -419.251947
Free energy at 298.15 K (Hartree): -419.300989
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1849.843821244
Atomization energy at 298.15 K (kcal/mol): -1860.023272242
Atomization enthalpy at 298.15 K (kcal/mol): -1870.69218026
Atomization free energy at 298.15 K (kcal/mol): -1723.4478209191