Molecule SMILES: OCC1OC(=N)C1C#N
Rotational constants A, B, C (GHz): 2.10956, 1.45891, 0.95921
Dipole moment mu (Debye): 3.4283
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1183.2784
Zero-point vibrational energy (Hartree): 0.112294
Internal energy at 0 K (Hartree): -453.943833
Internal energy at 298.15 K (Hartree): -453.935313
Enthalpy at 298.15 K (Hartree): -453.934368
Free energy at 298.15 K (Hartree): -453.977723
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1513.209715595
Atomization energy at 298.15 K (kcal/mol): -1521.19476762
Atomization enthalpy at 298.15 K (kcal/mol): -1529.491064109
Atomization free energy at 298.15 K (kcal/mol): -1411.090783462