Molecule SMILES: OCC1C2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.29284, 1.47549, 1.0808
Dipole moment mu (Debye): 2.7728
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1129.6292
Zero-point vibrational energy (Hartree): 0.136262
Internal energy at 0 K (Hartree): -417.955101
Internal energy at 298.15 K (Hartree): -417.94664
Enthalpy at 298.15 K (Hartree): -417.945696
Free energy at 298.15 K (Hartree): -417.988553
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1656.6137198561
Atomization energy at 298.15 K (kcal/mol): -1666.413527909
Atomization enthalpy at 298.15 K (kcal/mol): -1675.896443917
Atomization free energy at 298.15 K (kcal/mol): -1541.1050006811