Molecule SMILES: CCOC(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.19306, 1.11722, 0.87192
Dipole moment mu (Debye): 4.6101
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1397.6346
Zero-point vibrational energy (Hartree): 0.146196
Internal energy at 0 K (Hartree): -435.275402
Internal energy at 298.15 K (Hartree): -435.265203
Enthalpy at 298.15 K (Hartree): -435.264259
Free energy at 298.15 K (Hartree): -435.311449
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1708.658688807
Atomization energy at 298.15 K (kcal/mol): -1718.2558114531
Atomization enthalpy at 298.15 K (kcal/mol): -1728.331723466
Atomization free energy at 298.15 K (kcal/mol): -1587.784767682