Molecule SMILES: OC12CNC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.07565, 1.26859, 1.07516
Dipole moment mu (Debye): 3.1694
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1131.4894
Zero-point vibrational energy (Hartree): 0.136529
Internal energy at 0 K (Hartree): -417.978012
Internal energy at 298.15 K (Hartree): -417.969894
Enthalpy at 298.15 K (Hartree): -417.968949
Free energy at 298.15 K (Hartree): -418.011083
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1670.990578555
Atomization energy at 298.15 K (kcal/mol): -1681.0056221951
Atomization enthalpy at 298.15 K (kcal/mol): -1690.487910694
Atomization free energy at 298.15 K (kcal/mol): -1555.242778451