Molecule SMILES: CCCC(C)C(O)C#N
Rotational constants A, B, C (GHz): 3.31875, 0.7694, 0.65794
Dipole moment mu (Debye): 3.4595
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1738.1116
Zero-point vibrational energy (Hartree): 0.191873
Internal energy at 0 K (Hartree): -404.369376
Internal energy at 298.15 K (Hartree): -404.358287
Enthalpy at 298.15 K (Hartree): -404.357343
Free energy at 298.15 K (Hartree): -404.406245
Heat capacity at 298.15 K (cal/mol K): 39.422
Atomization energy at 0 K (kcal/mol): -2064.4939423471
Atomization energy at 298.15 K (kcal/mol): -2077.0880479771
Atomization enthalpy at 298.15 K (kcal/mol): -2089.53594401
Atomization free energy at 298.15 K (kcal/mol): -1918.0101239141