Molecule SMILES: C1CC1OCC#N
Rotational constants A, B, C (GHz): 5.39682, 1.82938, 1.46949
Dipole moment mu (Debye): 3.1261
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 808.4726
Zero-point vibrational energy (Hartree): 0.112811
Internal energy at 0 K (Hartree): -324.556404
Internal energy at 298.15 K (Hartree): -324.549316
Enthalpy at 298.15 K (Hartree): -324.548372
Free energy at 298.15 K (Hartree): -324.58816
Heat capacity at 298.15 K (cal/mol K): 24.866
Atomization energy at 0 K (kcal/mol): -1363.070657237
Atomization energy at 298.15 K (kcal/mol): -1371.065749406
Atomization enthalpy at 298.15 K (kcal/mol): -1378.770932417
Atomization free energy at 298.15 K (kcal/mol): -1271.745507413