Molecule SMILES: CCC(C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.34612, 1.0033, 0.74283
Dipole moment mu (Debye): 3.6006
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1566.3884
Zero-point vibrational energy (Hartree): 0.192403
Internal energy at 0 K (Hartree): -404.369003
Internal energy at 298.15 K (Hartree): -404.358016
Enthalpy at 298.15 K (Hartree): -404.357072
Free energy at 298.15 K (Hartree): -404.40556
Heat capacity at 298.15 K (cal/mol K): 39.197
Atomization energy at 0 K (kcal/mol): -2064.2598814901
Atomization energy at 298.15 K (kcal/mol): -2076.9179930381
Atomization enthalpy at 298.15 K (kcal/mol): -2089.365889071
Atomization free energy at 298.15 K (kcal/mol): -1917.5802802491