Molecule SMILES: OC(C#N)C1COC=N1
Rotational constants A, B, C (GHz): 3.30938, 1.17937, 0.91769
Dipole moment mu (Debye): 4.0031
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1192.7658
Zero-point vibrational energy (Hartree): 0.113278
Internal energy at 0 K (Hartree): -453.95663
Internal energy at 298.15 K (Hartree): -453.948325
Enthalpy at 298.15 K (Hartree): -453.947381
Free energy at 298.15 K (Hartree): -453.990515
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1521.2399482681
Atomization energy at 298.15 K (kcal/mol): -1529.3599147281
Atomization enthalpy at 298.15 K (kcal/mol): -1537.656838726
Atomization free energy at 298.15 K (kcal/mol): -1419.11787859