Molecule SMILES: CCOC(=N)C(N)C#C
Rotational constants A, B, C (GHz): 3.81547, 0.85433, 0.7338
Dipole moment mu (Debye): 0.8207
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1563.1482
Zero-point vibrational energy (Hartree): 0.157286
Internal energy at 0 K (Hartree): -419.171572
Internal energy at 298.15 K (Hartree): -419.161114
Enthalpy at 298.15 K (Hartree): -419.160169
Free energy at 298.15 K (Hartree): -419.207736
Heat capacity at 298.15 K (cal/mol K): 37.238
Atomization energy at 0 K (kcal/mol): -1792.1086006811
Atomization energy at 298.15 K (kcal/mol): -1802.432378749
Atomization enthalpy at 298.15 K (kcal/mol): -1813.100659258
Atomization free energy at 298.15 K (kcal/mol): -1664.930724142