Molecule SMILES: C1COC(=NCC#N)N1
Rotational constants A, B, C (GHz): 3.87403, 1.01759, 0.9037
Dipole moment mu (Debye): 6.4913
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1284.1195
Zero-point vibrational energy (Hartree): 0.126274
Internal energy at 0 K (Hartree): -434.092605
Internal energy at 298.15 K (Hartree): -434.084304
Enthalpy at 298.15 K (Hartree): -434.08336
Free energy at 298.15 K (Hartree): -434.126849
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1594.294546048
Atomization energy at 298.15 K (kcal/mol): -1603.305575288
Atomization enthalpy at 298.15 K (kcal/mol): -1612.195495291
Atomization free energy at 298.15 K (kcal/mol): -1485.660187968