Molecule SMILES: NC12CC1(OCC2)C#N
Rotational constants A, B, C (GHz): 2.39248, 1.6704, 1.26913
Dipole moment mu (Debye): 3.8937
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1030.5579
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -417.999179
Internal energy at 298.15 K (Hartree): -417.990954
Enthalpy at 298.15 K (Hartree): -417.99001
Free energy at 298.15 K (Hartree): -418.031828
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1684.2730615581
Atomization energy at 298.15 K (kcal/mol): -1694.220961735
Atomization enthalpy at 298.15 K (kcal/mol): -1703.703877743
Atomization free energy at 298.15 K (kcal/mol): -1568.260452656