Molecule SMILES: CC1OCC1C(N)C#N
Rotational constants A, B, C (GHz): 2.21842, 1.3336, 1.15359
Dipole moment mu (Debye): 3.5
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1178.0066
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -419.191135
Internal energy at 298.15 K (Hartree): -419.181578
Enthalpy at 298.15 K (Hartree): -419.180634
Free energy at 298.15 K (Hartree): -419.226323
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1804.384559248
Atomization energy at 298.15 K (kcal/mol): -1815.2737229251
Atomization enthalpy at 298.15 K (kcal/mol): -1825.942630943
Atomization free energy at 298.15 K (kcal/mol): -1676.5942339251