Molecule SMILES: COC1C2NCC12C#N
Rotational constants A, B, C (GHz): 2.20117, 1.50466, 1.08649
Dipole moment mu (Debye): 2.4542
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1144.5775
Zero-point vibrational energy (Hartree): 0.136058
Internal energy at 0 K (Hartree): -417.953967
Internal energy at 298.15 K (Hartree): -417.945384
Enthalpy at 298.15 K (Hartree): -417.94444
Free energy at 298.15 K (Hartree): -417.987499
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1655.90212465
Atomization energy at 298.15 K (kcal/mol): -1665.6253766051
Atomization enthalpy at 298.15 K (kcal/mol): -1675.108292613
Atomization free energy at 298.15 K (kcal/mol): -1540.443606195