Molecule SMILES: CC1OCC1(N)C#N
Rotational constants A, B, C (GHz): 3.07247, 1.65602, 1.52653
Dipole moment mu (Debye): 3.1731
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 912.4814
Zero-point vibrational energy (Hartree): 0.129948
Internal energy at 0 K (Hartree): -379.906551
Internal energy at 298.15 K (Hartree): -379.898217
Enthalpy at 298.15 K (Hartree): -379.897273
Free energy at 298.15 K (Hartree): -379.939352
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1529.996208854
Atomization energy at 298.15 K (kcal/mol): -1538.986530297
Atomization enthalpy at 298.15 K (kcal/mol): -1547.877077809
Atomization free energy at 298.15 K (kcal/mol): -1423.206099725