Molecule SMILES: COC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.11141, 1.6346, 1.09689
Dipole moment mu (Debye): 2.5191
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1126.4266
Zero-point vibrational energy (Hartree): 0.135726
Internal energy at 0 K (Hartree): -417.96136
Internal energy at 298.15 K (Hartree): -417.952813
Enthalpy at 298.15 K (Hartree): -417.951869
Free energy at 298.15 K (Hartree): -417.99497
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1660.5412986871
Atomization energy at 298.15 K (kcal/mol): -1670.2871409661
Atomization enthalpy at 298.15 K (kcal/mol): -1679.770056974
Atomization free energy at 298.15 K (kcal/mol): -1545.131725934