Molecule SMILES: CC(C)(CC=O)CC#N
Rotational constants A, B, C (GHz): 3.95289, 0.80718, 0.8003
Dipole moment mu (Debye): 2.6945
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1475.7115
Zero-point vibrational energy (Hartree): 0.167591
Internal energy at 0 K (Hartree): -403.181662
Internal energy at 298.15 K (Hartree): -403.17117
Enthalpy at 298.15 K (Hartree): -403.170226
Free energy at 298.15 K (Hartree): -403.218118
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1947.0443378351
Atomization energy at 298.15 K (kcal/mol): -1958.2359608501
Atomization enthalpy at 298.15 K (kcal/mol): -1969.497864873
Atomization free energy at 298.15 K (kcal/mol): -1813.6723199571