Molecule SMILES: CC(C)C(C)(C=O)C#N
Rotational constants A, B, C (GHz): 1.76303, 1.58309, 1.14442
Dipole moment mu (Debye): 3.4233
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1198.1654
Zero-point vibrational energy (Hartree): 0.167562
Internal energy at 0 K (Hartree): -403.17891
Internal energy at 298.15 K (Hartree): -403.16834
Enthalpy at 298.15 K (Hartree): -403.167396
Free energy at 298.15 K (Hartree): -403.214178
Heat capacity at 298.15 K (cal/mol K): 37.986
Atomization energy at 0 K (kcal/mol): -1945.317433067
Atomization energy at 298.15 K (kcal/mol): -1956.4601103801
Atomization enthalpy at 298.15 K (kcal/mol): -1967.722014403
Atomization free energy at 298.15 K (kcal/mol): -1811.1999344971