Molecule SMILES: CC(C)(CCCC#N)O
Rotational constants A, B, C (GHz): 3.85903, 0.62945, 0.6143
Dipole moment mu (Debye): 5.0639
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1879.6813
Zero-point vibrational energy (Hartree): 0.191305
Internal energy at 0 K (Hartree): -404.37862
Internal energy at 298.15 K (Hartree): -404.367627
Enthalpy at 298.15 K (Hartree): -404.366683
Free energy at 298.15 K (Hartree): -404.415169
Heat capacity at 298.15 K (cal/mol K): 39.853
Atomization energy at 0 K (kcal/mol): -2070.2946355431
Atomization energy at 298.15 K (kcal/mol): -2082.9489820371
Atomization enthalpy at 298.15 K (kcal/mol): -2095.39687807
Atomization free energy at 298.15 K (kcal/mol): -1923.61001423