Molecule SMILES: CC(C)C(C)OCC#N
Rotational constants A, B, C (GHz): 2.32838, 1.02439, 0.84865
Dipole moment mu (Debye): 3.3198
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1474.896
Zero-point vibrational energy (Hartree): 0.19138
Internal energy at 0 K (Hartree): -404.362457
Internal energy at 298.15 K (Hartree): -404.351541
Enthalpy at 298.15 K (Hartree): -404.350597
Free energy at 298.15 K (Hartree): -404.399239
Heat capacity at 298.15 K (cal/mol K): 39.055
Atomization energy at 0 K (kcal/mol): -2060.1522075761
Atomization energy at 298.15 K (kcal/mol): -2072.8548722631
Atomization enthalpy at 298.15 K (kcal/mol): -2085.302768296
Atomization free energy at 298.15 K (kcal/mol): -1913.6137958601