Molecule SMILES: CN=C1CC(CC#N)O1
Rotational constants A, B, C (GHz): 3.7611, 0.87316, 0.74549
Dipole moment mu (Debye): 3.6083
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1491.4399
Zero-point vibrational energy (Hartree): 0.135072
Internal energy at 0 K (Hartree): -418.018821
Internal energy at 298.15 K (Hartree): -418.009658
Enthalpy at 298.15 K (Hartree): -418.008714
Free energy at 298.15 K (Hartree): -418.053938
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1696.5985933361
Atomization energy at 298.15 K (kcal/mol): -1705.9578900711
Atomization enthalpy at 298.15 K (kcal/mol): -1715.440806079
Atomization free energy at 298.15 K (kcal/mol): -1582.1346766461