Molecule SMILES: CC(C)(CCC=O)C#N
Rotational constants A, B, C (GHz): 3.06012, 0.76103, 0.71931
Dipole moment mu (Debye): 3.2839
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1623.4451
Zero-point vibrational energy (Hartree): 0.16772
Internal energy at 0 K (Hartree): -403.180883
Internal energy at 298.15 K (Hartree): -403.170266
Enthalpy at 298.15 K (Hartree): -403.169322
Free energy at 298.15 K (Hartree): -403.217377
Heat capacity at 298.15 K (cal/mol K): 37.318
Atomization energy at 0 K (kcal/mol): -1946.5555083241
Atomization energy at 298.15 K (kcal/mol): -1957.6686927141
Atomization enthalpy at 298.15 K (kcal/mol): -1968.930596737
Atomization free energy at 298.15 K (kcal/mol): -1813.2073357881