Molecule SMILES: CC(C)OCCCC#N
Rotational constants A, B, C (GHz): 5.51955, 0.50325, 0.47805
Dipole moment mu (Debye): 4.8377
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 2283.6099
Zero-point vibrational energy (Hartree): 0.191541
Internal energy at 0 K (Hartree): -404.36952
Internal energy at 298.15 K (Hartree): -404.358396
Enthalpy at 298.15 K (Hartree): -404.357452
Free energy at 298.15 K (Hartree): -404.407432
Heat capacity at 298.15 K (cal/mol K): 38.493
Atomization energy at 0 K (kcal/mol): -2064.5843036431
Atomization energy at 298.15 K (kcal/mol): -2077.1564464581
Atomization enthalpy at 298.15 K (kcal/mol): -2089.604342491
Atomization free energy at 298.15 K (kcal/mol): -1918.754977097