Molecule SMILES: CCC1(N)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.9072, 1.16391, 0.9741
Dipole moment mu (Debye): 2.9832
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1264.4731
Zero-point vibrational energy (Hartree): 0.157163
Internal energy at 0 K (Hartree): -419.200533
Internal energy at 298.15 K (Hartree): -419.190421
Enthalpy at 298.15 K (Hartree): -419.189477
Free energy at 298.15 K (Hartree): -419.235141
Heat capacity at 298.15 K (cal/mol K): 37.374
Atomization energy at 0 K (kcal/mol): -1810.28188883
Atomization energy at 298.15 K (kcal/mol): -1820.8227850121
Atomization enthalpy at 298.15 K (kcal/mol): -1831.49169303
Atomization free energy at 298.15 K (kcal/mol): -1682.127608287