Molecule SMILES: CC(CC#N)(CC#N)O
Rotational constants A, B, C (GHz): 4.38996, 0.85301, 0.83864
Dipole moment mu (Debye): 4.3897
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.3064
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1371.1067
Zero-point vibrational energy (Hartree): 0.133443
Internal energy at 0 K (Hartree): -418.038642
Internal energy at 298.15 K (Hartree): -418.028756
Enthalpy at 298.15 K (Hartree): -418.027811
Free energy at 298.15 K (Hartree): -418.073623
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -1709.036449225
Atomization energy at 298.15 K (kcal/mol): -1717.9420569531
Atomization enthalpy at 298.15 K (kcal/mol): -1727.424345452
Atomization free energy at 298.15 K (kcal/mol): -1594.4871913111