Molecule SMILES: OCC1(COC=N1)C#N
Rotational constants A, B, C (GHz): 2.35791, 1.51611, 1.20093
Dipole moment mu (Debye): 4.7159
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1049.2016
Zero-point vibrational energy (Hartree): 0.113375
Internal energy at 0 K (Hartree): -453.957514
Internal energy at 298.15 K (Hartree): -453.949352
Enthalpy at 298.15 K (Hartree): -453.948408
Free energy at 298.15 K (Hartree): -453.990815
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1521.7946662241
Atomization energy at 298.15 K (kcal/mol): -1530.004366471
Atomization enthalpy at 298.15 K (kcal/mol): -1538.301290469
Atomization free energy at 298.15 K (kcal/mol): -1419.30613129