Molecule SMILES: CCC1C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 1.97152, 1.36231, 1.01893
Dipole moment mu (Debye): 6.0084
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1261.2762
Zero-point vibrational energy (Hartree): 0.158569
Internal energy at 0 K (Hartree): -419.200882
Internal energy at 298.15 K (Hartree): -419.191114
Enthalpy at 298.15 K (Hartree): -419.19017
Free energy at 298.15 K (Hartree): -419.235567
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1810.500889471
Atomization energy at 298.15 K (kcal/mol): -1821.2576487491
Atomization enthalpy at 298.15 K (kcal/mol): -1831.9265567671
Atomization free energy at 298.15 K (kcal/mol): -1682.394927121