Molecule SMILES: COC12CNC1C2C#N
Rotational constants A, B, C (GHz): 2.36437, 1.46724, 1.12787
Dipole moment mu (Debye): 4.6961
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1121.1711
Zero-point vibrational energy (Hartree): 0.135623
Internal energy at 0 K (Hartree): -417.953032
Internal energy at 298.15 K (Hartree): -417.944399
Enthalpy at 298.15 K (Hartree): -417.943455
Free energy at 298.15 K (Hartree): -417.986643
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1655.315403735
Atomization energy at 298.15 K (kcal/mol): -1665.00728024
Atomization enthalpy at 298.15 K (kcal/mol): -1674.490196248
Atomization free energy at 298.15 K (kcal/mol): -1539.906458491