Molecule SMILES: OCC1C2NCC12C#N
Rotational constants A, B, C (GHz): 3.31979, 1.17358, 1.00448
Dipole moment mu (Debye): 3.0412
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1178.7382
Zero-point vibrational energy (Hartree): 0.137561
Internal energy at 0 K (Hartree): -417.963551
Internal energy at 298.15 K (Hartree): -417.955407
Enthalpy at 298.15 K (Hartree): -417.954463
Free energy at 298.15 K (Hartree): -417.996583
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1661.916170906
Atomization energy at 298.15 K (kcal/mol): -1671.9148993121
Atomization enthalpy at 298.15 K (kcal/mol): -1681.39781532
Atomization free energy at 298.15 K (kcal/mol): -1546.143897951