Molecule SMILES: CC1(OCC2NC12)C#N
Rotational constants A, B, C (GHz): 2.69266, 1.51281, 1.36406
Dipole moment mu (Debye): 4.0204
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1013.4406
Zero-point vibrational energy (Hartree): 0.136574
Internal energy at 0 K (Hartree): -417.998201
Internal energy at 298.15 K (Hartree): -417.990201
Enthalpy at 298.15 K (Hartree): -417.989257
Free energy at 298.15 K (Hartree): -418.030563
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1683.659357756
Atomization energy at 298.15 K (kcal/mol): -1693.7484474581
Atomization enthalpy at 298.15 K (kcal/mol): -1703.231363466
Atomization free energy at 298.15 K (kcal/mol): -1567.466653771