Molecule SMILES: OC1C2CC1C(N2)C#N
Rotational constants A, B, C (GHz): 4.16029, 1.14477, 1.08614
Dipole moment mu (Debye): 5.436
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1120.764
Zero-point vibrational energy (Hartree): 0.138181
Internal energy at 0 K (Hartree): -417.982425
Internal energy at 298.15 K (Hartree): -417.974884
Enthalpy at 298.15 K (Hartree): -417.97394
Free energy at 298.15 K (Hartree): -418.014319
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1673.759775772
Atomization energy at 298.15 K (kcal/mol): -1684.136892105
Atomization enthalpy at 298.15 K (kcal/mol): -1693.619808113
Atomization free energy at 298.15 K (kcal/mol): -1557.2733975751