Molecule SMILES: CCC(NC=O)C#N
Rotational constants A, B, C (GHz): 2.30209, 1.67496, 1.09177
Dipole moment mu (Debye): 3.8265
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1083.5428
Zero-point vibrational energy (Hartree): 0.129652
Internal energy at 0 K (Hartree): -379.963752
Internal energy at 298.15 K (Hartree): -379.954796
Enthalpy at 298.15 K (Hartree): -379.953852
Free energy at 298.15 K (Hartree): -379.998324
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1565.890351163
Atomization energy at 298.15 K (kcal/mol): -1574.490362008
Atomization enthalpy at 298.15 K (kcal/mol): -1583.38090952
Atomization free energy at 298.15 K (kcal/mol): -1460.211560473