Molecule SMILES: CCC(C)(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.6644, 1.09446, 0.95548
Dipole moment mu (Debye): 3.3636
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1346.7668
Zero-point vibrational energy (Hartree): 0.191136
Internal energy at 0 K (Hartree): -404.368909
Internal energy at 298.15 K (Hartree): -404.357858
Enthalpy at 298.15 K (Hartree): -404.356914
Free energy at 298.15 K (Hartree): -404.404608
Heat capacity at 298.15 K (cal/mol K): 40.534
Atomization energy at 0 K (kcal/mol): -2064.200895644
Atomization energy at 298.15 K (kcal/mol): -2076.8188466161
Atomization enthalpy at 298.15 K (kcal/mol): -2089.266742649
Atomization free energy at 298.15 K (kcal/mol): -1916.9828916811