Molecule SMILES: CCC(OC=N)C#N
Rotational constants A, B, C (GHz): 2.19073, 1.68233, 0.99717
Dipole moment mu (Debye): 3.5331
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1149.7071
Zero-point vibrational energy (Hartree): 0.128865
Internal energy at 0 K (Hartree): -379.930589
Internal energy at 298.15 K (Hartree): -379.921553
Enthalpy at 298.15 K (Hartree): -379.920608
Free energy at 298.15 K (Hartree): -379.965256
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1545.0802701961
Atomization energy at 298.15 K (kcal/mol): -1553.630080321
Atomization enthalpy at 298.15 K (kcal/mol): -1562.520000324
Atomization free energy at 298.15 K (kcal/mol): -1439.461092861