Molecule SMILES: CCOC(=O)CCC#N
Rotational constants A, B, C (GHz): 5.75113, 0.59223, 0.54414
Dipole moment mu (Debye): 4.5216
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1968.4939
Zero-point vibrational energy (Hartree): 0.145452
Internal energy at 0 K (Hartree): -439.145595
Internal energy at 298.15 K (Hartree): -439.135324
Enthalpy at 298.15 K (Hartree): -439.13438
Free energy at 298.15 K (Hartree): -439.183205
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1788.0787378831
Atomization energy at 298.15 K (kcal/mol): -1797.6313073901
Atomization enthalpy at 298.15 K (kcal/mol): -1807.707219403
Atomization free energy at 298.15 K (kcal/mol): -1668.545803491