Molecule SMILES: N#CCOC1CC1C#N
Rotational constants A, B, C (GHz): 2.89399, 1.00738, 0.8129
Dipole moment mu (Debye): 6.4218
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1353.4728
Zero-point vibrational energy (Hartree): 0.111623
Internal energy at 0 K (Hartree): -416.798951
Internal energy at 298.15 K (Hartree): -416.790218
Enthalpy at 298.15 K (Hartree): -416.789274
Free energy at 298.15 K (Hartree): -416.83361
Heat capacity at 298.15 K (cal/mol K): 30.449
Atomization energy at 0 K (kcal/mol): -1558.97080942
Atomization energy at 298.15 K (kcal/mol): -1566.822829537
Atomization enthalpy at 298.15 K (kcal/mol): -1575.119753535
Atomization free energy at 298.15 K (kcal/mol): -1457.59045538