Molecule SMILES: OC1(CC#N)C2CC1N2
Rotational constants A, B, C (GHz): 3.55735, 1.20984, 1.09736
Dipole moment mu (Debye): 2.0523
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1120.558
Zero-point vibrational energy (Hartree): 0.136421
Internal energy at 0 K (Hartree): -417.941807
Internal energy at 298.15 K (Hartree): -417.933884
Enthalpy at 298.15 K (Hartree): -417.93294
Free energy at 298.15 K (Hartree): -417.97449
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1648.27161521
Atomization energy at 298.15 K (kcal/mol): -1658.409023105
Atomization enthalpy at 298.15 K (kcal/mol): -1667.891939113
Atomization free energy at 298.15 K (kcal/mol): -1532.280341614