Molecule SMILES: OCC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.73813, 1.19645, 0.97002
Dipole moment mu (Debye): 3.0577
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1222.1973
Zero-point vibrational energy (Hartree): 0.136322
Internal energy at 0 K (Hartree): -417.967571
Internal energy at 298.15 K (Hartree): -417.959016
Enthalpy at 298.15 K (Hartree): -417.958072
Free energy at 298.15 K (Hartree): -418.001095
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1664.4387570861
Atomization energy at 298.15 K (kcal/mol): -1674.179579293
Atomization enthalpy at 298.15 K (kcal/mol): -1683.662495301
Atomization free energy at 298.15 K (kcal/mol): -1548.975218559