Molecule SMILES: CC(C)C(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.64753, 0.98664, 0.8692
Dipole moment mu (Debye): 3.4751
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1446.1158
Zero-point vibrational energy (Hartree): 0.191675
Internal energy at 0 K (Hartree): -404.367626
Internal energy at 298.15 K (Hartree): -404.356613
Enthalpy at 298.15 K (Hartree): -404.355668
Free energy at 298.15 K (Hartree): -404.40377
Heat capacity at 298.15 K (cal/mol K): 39.999
Atomization energy at 0 K (kcal/mol): -2063.395801597
Atomization energy at 298.15 K (kcal/mol): -2076.0375979111
Atomization enthalpy at 298.15 K (kcal/mol): -2088.484866435
Atomization free energy at 298.15 K (kcal/mol): -1916.4570391391