Molecule SMILES: CCC(O)COCC#N
Rotational constants A, B, C (GHz): 2.07731, 1.06191, 0.85008
Dipole moment mu (Debye): 3.5275
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1444.3726
Zero-point vibrational energy (Hartree): 0.168542
Internal energy at 0 K (Hartree): -440.281926
Internal energy at 298.15 K (Hartree): -440.27131
Enthalpy at 298.15 K (Hartree): -440.270366
Free energy at 298.15 K (Hartree): -440.319025
Heat capacity at 298.15 K (cal/mol K): 37.017
Atomization energy at 0 K (kcal/mol): -1873.2850474481
Atomization energy at 298.15 K (kcal/mol): -1884.398231838
Atomization enthalpy at 298.15 K (kcal/mol): -1895.6601358611
Atomization free energy at 298.15 K (kcal/mol): -1740.060494185