Molecule SMILES: OCCC(=N)OCC#N
Rotational constants A, B, C (GHz): 5.08321, 0.60503, 0.54617
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1906.509
Zero-point vibrational energy (Hartree): 0.133936
Internal energy at 0 K (Hartree): -455.145082
Internal energy at 298.15 K (Hartree): -455.13503
Enthalpy at 298.15 K (Hartree): -455.134086
Free energy at 298.15 K (Hartree): -455.181663
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1639.152654422
Atomization energy at 298.15 K (kcal/mol): -1647.953468147
Atomization enthalpy at 298.15 K (kcal/mol): -1657.436384155
Atomization free energy at 298.15 K (kcal/mol): -1525.351387236