Molecule SMILES: CCOC(=NC)C#N
Rotational constants A, B, C (GHz): 3.38924, 1.27594, 0.94328
Dipole moment mu (Debye): 3.3319
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1219.2417
Zero-point vibrational energy (Hartree): 0.128567
Internal energy at 0 K (Hartree): -379.935544
Internal energy at 298.15 K (Hartree): -379.926391
Enthalpy at 298.15 K (Hartree): -379.925447
Free energy at 298.15 K (Hartree): -379.969829
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1548.189577291
Atomization energy at 298.15 K (kcal/mol): -1556.665968863
Atomization enthalpy at 298.15 K (kcal/mol): -1565.556516375
Atomization free energy at 298.15 K (kcal/mol): -1442.330691518