Molecule SMILES: OCC1NC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.33766, 0.96618, 0.87103
Dipole moment mu (Debye): 2.6962
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1304.9168
Zero-point vibrational energy (Hartree): 0.136901
Internal energy at 0 K (Hartree): -417.965149
Internal energy at 298.15 K (Hartree): -417.956853
Enthalpy at 298.15 K (Hartree): -417.955909
Free energy at 298.15 K (Hartree): -417.998378
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1662.918930288
Atomization energy at 298.15 K (kcal/mol): -1672.822277326
Atomization enthalpy at 298.15 K (kcal/mol): -1682.305193334
Atomization free energy at 298.15 K (kcal/mol): -1547.2702766061