Molecule SMILES: CCOC(CC=O)C#N
Rotational constants A, B, C (GHz): 1.84854, 1.04619, 0.69678
Dipole moment mu (Debye): 3.0437
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1582.3605
Zero-point vibrational energy (Hartree): 0.143995
Internal energy at 0 K (Hartree): -439.097015
Internal energy at 298.15 K (Hartree): -439.086599
Enthalpy at 298.15 K (Hartree): -439.085655
Free energy at 298.15 K (Hartree): -439.13418
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1757.5943506631
Atomization energy at 298.15 K (kcal/mol): -1767.055931365
Atomization enthalpy at 298.15 K (kcal/mol): -1777.131843378
Atomization free energy at 298.15 K (kcal/mol): -1637.7821747661