Molecule SMILES: CC(C)(C)C(C)(O)C#N
Rotational constants A, B, C (GHz): 1.9955, 1.44918, 1.28556
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1173.0821
Zero-point vibrational energy (Hartree): 0.190328
Internal energy at 0 K (Hartree): -404.373144
Internal energy at 298.15 K (Hartree): -404.362144
Enthalpy at 298.15 K (Hartree): -404.3612
Free energy at 298.15 K (Hartree): -404.407992
Heat capacity at 298.15 K (cal/mol K): 41.599
Atomization energy at 0 K (kcal/mol): -2066.8583962591
Atomization energy at 298.15 K (kcal/mol): -2079.5083501901
Atomization enthalpy at 298.15 K (kcal/mol): -2091.956246223
Atomization free energy at 298.15 K (kcal/mol): -1919.1063821371