Molecule SMILES: OCC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.02257, 0.892, 0.825
Dipole moment mu (Debye): 2.1463
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1357.8425
Zero-point vibrational energy (Hartree): 0.13646
Internal energy at 0 K (Hartree): -417.967095
Internal energy at 298.15 K (Hartree): -417.958568
Enthalpy at 298.15 K (Hartree): -417.957624
Free energy at 298.15 K (Hartree): -418.00055
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1664.140062802
Atomization energy at 298.15 K (kcal/mol): -1673.898455261
Atomization enthalpy at 298.15 K (kcal/mol): -1683.381371269
Atomization free energy at 298.15 K (kcal/mol): -1548.6332261541