Molecule SMILES: OCC12CC(N1)C2C#N
Rotational constants A, B, C (GHz): 2.61277, 1.35115, 1.06694
Dipole moment mu (Debye): 4.1551
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1141.2491
Zero-point vibrational energy (Hartree): 0.136752
Internal energy at 0 K (Hartree): -417.942009
Internal energy at 298.15 K (Hartree): -417.933769
Enthalpy at 298.15 K (Hartree): -417.932825
Free energy at 298.15 K (Hartree): -417.975297
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1648.398372028
Atomization energy at 298.15 K (kcal/mol): -1658.33685957
Atomization enthalpy at 298.15 K (kcal/mol): -1667.819775578
Atomization free energy at 298.15 K (kcal/mol): -1532.786741377