Molecule SMILES: CCC1(N)COC1C#N
Rotational constants A, B, C (GHz): 2.20878, 1.31736, 1.10072
Dipole moment mu (Debye): 5.2266
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1206.9769
Zero-point vibrational energy (Hartree): 0.158391
Internal energy at 0 K (Hartree): -419.193146
Internal energy at 298.15 K (Hartree): -419.18353
Enthalpy at 298.15 K (Hartree): -419.182585
Free energy at 298.15 K (Hartree): -419.227788
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -1805.6464798471
Atomization energy at 298.15 K (kcal/mol): -1816.4986204931
Atomization enthalpy at 298.15 K (kcal/mol): -1827.166901002
Atomization free energy at 298.15 K (kcal/mol): -1677.51353461