Molecule SMILES: COC(=O)C(C)CC#N
Rotational constants A, B, C (GHz): 4.31066, 0.79658, 0.72349
Dipole moment mu (Debye): 4.3067
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1549.1196
Zero-point vibrational energy (Hartree): 0.14544
Internal energy at 0 K (Hartree): -439.141159
Internal energy at 298.15 K (Hartree): -439.130857
Enthalpy at 298.15 K (Hartree): -439.129913
Free energy at 298.15 K (Hartree): -439.177844
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1785.2951079591
Atomization energy at 298.15 K (kcal/mol): -1794.828224687
Atomization enthalpy at 298.15 K (kcal/mol): -1804.9041367
Atomization free energy at 298.15 K (kcal/mol): -1665.181727742