Molecule SMILES: CCOC(=N)C(C)C#N
Rotational constants A, B, C (GHz): 3.71731, 0.8506, 0.73507
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1560.857
Zero-point vibrational energy (Hartree): 0.157679
Internal energy at 0 K (Hartree): -419.238214
Internal energy at 298.15 K (Hartree): -419.227945
Enthalpy at 298.15 K (Hartree): -419.227001
Free energy at 298.15 K (Hartree): -419.274331
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1833.9270554591
Atomization energy at 298.15 K (kcal/mol): -1844.369432728
Atomization enthalpy at 298.15 K (kcal/mol): -1855.038340746
Atomization free energy at 298.15 K (kcal/mol): -1706.719685997