Molecule SMILES: OCC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.17401, 1.45546, 1.07493
Dipole moment mu (Debye): 4.1634
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1152.8536
Zero-point vibrational energy (Hartree): 0.136858
Internal energy at 0 K (Hartree): -417.961103
Internal energy at 298.15 K (Hartree): -417.95259
Enthalpy at 298.15 K (Hartree): -417.951646
Free energy at 298.15 K (Hartree): -417.995275
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1660.380028874
Atomization energy at 298.15 K (kcal/mol): -1670.147206459
Atomization enthalpy at 298.15 K (kcal/mol): -1679.630122467
Atomization free energy at 298.15 K (kcal/mol): -1545.3231161791